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COMGENEX-ZINC06687503

 MMsINC code: MMs01181842
Type: Neutral
Formula: C27H23N3O2
SMILES:   o1c2c(cc1C(=O)N(Cc1[nH]cnc1C)Cc1ccc(cc1)-c1ccccc1)cccc2
InChI:   InChI=1/C27H23N3O2/c1-19-24(29-18-28-19)17-30(27(31)26-15-23-9-5-6-10-25(23)32-26)16-20-11-13-22(14-12-20)21-7-3-2-4-8-21/h2-15,18H,16-17H2,1H3,(H,28,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.5 g/mol  logS: -8.05598  SlogP: 6.50672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104175  Sterimol/B1: 3.30396  Sterimol/B2: 5.26027  Sterimol/B3: 5.63146
  Sterimol/B4: 7.62235  Sterimol/L: 17.6858 
 
 Surface and Volume Properties
  Accessible surface: 700.146  Positive charged surface: 399.643  Negative charged surface: 283.801  Volume: 413.375
  Hydrophobic surface: 621.093  Hydrophilic surface: 79.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.