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COMGENEX-ZINC06687613

 MMsINC code: MMs01181964
Type: Neutral
Formula: C25H19N3O2
SMILES:   o1c2c(cc1C(=O)N(Cc1[nH]ccn1)c1cc(ccc1)-c1ccccc1)cccc2
InChI:   InChI=1/C25H19N3O2/c29-25(23-16-20-9-4-5-12-22(20)30-23)28(17-24-26-13-14-27-24)21-11-6-10-19(15-21)18-7-2-1-3-8-18/h1-16H,17H2,(H,26,27)

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Potential Energy
Epot(MMFF94)=138.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.446 g/mol  logS: -7.47745  SlogP: 5.9363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426996  Sterimol/B1: 3.0413  Sterimol/B2: 3.50302  Sterimol/B3: 3.83974
  Sterimol/B4: 8.58475  Sterimol/L: 18.3807 
 
 Surface and Volume Properties
  Accessible surface: 638.807  Positive charged surface: 357.896  Negative charged surface: 264.265  Volume: 378.5
  Hydrophobic surface: 574.123  Hydrophilic surface: 64.684
 
 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.