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CHEMBRIDGE-ZINC03904131

 MMsINC code: MMs00757345
Type: Neutral
Formula: C18H17N3O
SMILES:   O=C1NC(=Nc2c1cccc2)CN1CCc2c(C1)cccc2
InChI:   InChI=1/C18H17N3O/c22-18-15-7-3-4-8-16(15)19-17(20-18)12-21-10-9-13-5-1-2-6-14(13)11-21/h1-8H,9-12H2,(H,19,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.354 g/mol  logS: -4.04111  SlogP: 2.78467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669055  Sterimol/B1: 3.00254  Sterimol/B2: 3.30471  Sterimol/B3: 3.59398
  Sterimol/B4: 6.69836  Sterimol/L: 14.2719 
 
 Surface and Volume Properties
  Accessible surface: 522.791  Positive charged surface: 332.918  Negative charged surface: 189.873  Volume: 284.625
  Hydrophobic surface: 439.661  Hydrophilic surface: 83.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00757346
CHEMBRIDGE-ZINC03904131