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ENAMINE-ZINC03257098

 MMsINC code: MMs01334161
Type: Neutral
Formula: C21H18N4O
SMILES:   O(Cc1ccc(cc1)-c1n2CCCc2nn1)c1c2ncccc2ccc1
InChI:   InChI=1/C21H18N4O/c1-4-16-5-2-12-22-20(16)18(6-1)26-14-15-8-10-17(11-9-15)21-24-23-19-7-3-13-25(19)21/h1-2,4-6,8-12H,3,7,13-14H2

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Potential Energy
Epot(MMFF94)=110.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.402 g/mol  logS: -5.18733  SlogP: 4.55127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539204  Sterimol/B1: 2.41429  Sterimol/B2: 2.60983  Sterimol/B3: 4.98961
  Sterimol/B4: 6.96043  Sterimol/L: 18.7486 
 
 Surface and Volume Properties
  Accessible surface: 614.585  Positive charged surface: 392.028  Negative charged surface: 217.021  Volume: 331.25
  Hydrophobic surface: 543.464  Hydrophilic surface: 71.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.