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CHEMDIV-ZINC05182557

 MMsINC code: MMs00994146
Type: Neutral
Formula: C24H28N2O3
SMILES:   o1c2c(c(C(=O)Nc3ccc(cc3)C)c1C)c(CN1CCCCC1C)c(O)cc2
InChI:   InChI=1/C24H28N2O3/c1-15-7-9-18(10-8-15)25-24(28)22-17(3)29-21-12-11-20(27)19(23(21)22)14-26-13-5-4-6-16(26)2/h7-12,16,27H,4-6,13-14H2,1-3H3,(H,25,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -6.17837  SlogP: 5.64834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23371  Sterimol/B1: 3.83345  Sterimol/B2: 5.19527  Sterimol/B3: 5.97369
  Sterimol/B4: 6.80635  Sterimol/L: 15.7352 
 
 Surface and Volume Properties
  Accessible surface: 641.518  Positive charged surface: 416.685  Negative charged surface: 223.325  Volume: 393.75
  Hydrophobic surface: 555.198  Hydrophilic surface: 86.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00994147
CHEMDIV-ZINC05182557