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IBS-ZINC01790320

 MMsINC code: MMs01775050
Type: Tautomer
Formula: C24H27FN2O3
SMILES:   Fc1ccc(cc1)C(=O)C=1C(N(CCN(CC)CC)C(=O)C=1O)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/h6-13,21,29H,4-5,14-15H2,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.489 g/mol  logS: -5.18381  SlogP: 4.14972  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.237005  Sterimol/B1: 2.90724  Sterimol/B2: 6.22943  Sterimol/B3: 6.80953
  Sterimol/B4: 7.45203  Sterimol/L: 15.3332 
 
 Surface and Volume Properties
  Accessible surface: 701.552  Positive charged surface: 422.068  Negative charged surface: 279.484  Volume: 401.875
  Hydrophobic surface: 553.231  Hydrophilic surface: 148.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01775049
IBS-ZINC01790320