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COMGENEX-ZINC05097415

 MMsINC code: MMs01175147
Type: Neutral
Formula: C27H31N3O2
SMILES:   o1c2cc(n(c2cc1C)Cc1cc(ccc1)C)C(=O)N(Cc1ccccc1)CCN(C)C
InChI:   InChI=1/C27H31N3O2/c1-20-9-8-12-23(15-20)19-30-24-16-21(2)32-26(24)17-25(30)27(31)29(14-13-28(3)4)18-22-10-6-5-7-11-22/h5-12,15-17H,13-14,18-19H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.564 g/mol  logS: -5.5503  SlogP: 5.63624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113887  Sterimol/B1: 2.62747  Sterimol/B2: 5.08777  Sterimol/B3: 5.68226
  Sterimol/B4: 8.84979  Sterimol/L: 15.1138 
 
 Surface and Volume Properties
  Accessible surface: 715.044  Positive charged surface: 482.289  Negative charged surface: 232.755  Volume: 444.125
  Hydrophobic surface: 668.778  Hydrophilic surface: 46.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01175148
COMGENEX-ZINC05097415