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PUBCHEM-ZINC02135787

 MMsINC code: MMs02875049
Type: Neutral
Formula: C15H18N2O
SMILES:   O(Cc1ccc(cc1)-c1cc(ccc1)CN)CN
InChI:   InChI=1/C15H18N2O/c16-9-13-2-1-3-15(8-13)14-6-4-12(5-7-14)10-18-11-17/h1-8H,9-11,16-17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.322 g/mol  logS: -2.98924  SlogP: 2.7779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233723  Sterimol/B1: 2.50659  Sterimol/B2: 2.86633  Sterimol/B3: 2.96349
  Sterimol/B4: 5.99013  Sterimol/L: 16.4234 
 
 Surface and Volume Properties
  Accessible surface: 512.456  Positive charged surface: 338.601  Negative charged surface: 162.784  Volume: 253
  Hydrophobic surface: 344.827  Hydrophilic surface: 167.629
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02875050
PUBCHEM-ZINC02135787