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IBS-ZINC01790320

 MMsINC code: MMs01775049
Type: Neutral
Formula: C24H27FN2O3
SMILES:   Fc1ccc(cc1)C(=O)C1C(N(CCN(CC)CC)C(=O)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C24H27FN2O3/c1-4-26(5-2)14-15-27-21(17-8-6-16(3)7-9-17)20(23(29)24(27)30)22(28)18-10-12-19(25)13-11-18/h6-13,20-21H,4-5,14-15H2,1-3H3/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.489 g/mol  logS: -5.08215  SlogP: 3.52292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111609  Sterimol/B1: 2.76734  Sterimol/B2: 5.47546  Sterimol/B3: 6.05904
  Sterimol/B4: 7.24963  Sterimol/L: 17.4723 
 
 Surface and Volume Properties
  Accessible surface: 702.307  Positive charged surface: 408.217  Negative charged surface: 294.09  Volume: 401.625
  Hydrophobic surface: 565.97  Hydrophilic surface: 136.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01775053
IBS-ZINC01790320


MMs01775055
IBS-ZINC01790320


MMs01775051
IBS-ZINC01790320


MMs01775054
IBS-ZINC01790320


MMs01775056
IBS-ZINC01790320


MMs01775052
IBS-ZINC01790320


MMs01775050
IBS-ZINC01790320