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PUBCHEM-ZINC00556455

 MMsINC code: MMs02702049
Type: Neutral
Formula: C13H14N2O
SMILES:   O=C(Nc1c2c(nccc2)ccc1)CCC
InChI:   InChI=1/C13H14N2O/c1-2-5-13(16)15-12-8-3-7-11-10(12)6-4-9-14-11/h3-4,6-9H,2,5H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.268 g/mol  logS: -2.89986  SlogP: 2.9734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246785  Sterimol/B1: 2.70144  Sterimol/B2: 2.99263  Sterimol/B3: 4.30846
  Sterimol/B4: 5.62539  Sterimol/L: 14.4033 
 
 Surface and Volume Properties
  Accessible surface: 447.235  Positive charged surface: 295.454  Negative charged surface: 146.083  Volume: 217.5
  Hydrophobic surface: 365.943  Hydrophilic surface: 81.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.