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PUBCHEM-ZINC02494147

 MMsINC code: MMs02889497
Type: Neutral
Formula: C14H18N2O
SMILES:   O(CCCn1ccnc1)c1ccc(cc1C)C
InChI:   InChI=1/C14H18N2O/c1-12-4-5-14(13(2)10-12)17-9-3-7-16-8-6-15-11-16/h4-6,8,10-11H,3,7,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.311 g/mol  logS: -2.56399  SlogP: 3.23544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389688  Sterimol/B1: 3.09121  Sterimol/B2: 3.42209  Sterimol/B3: 3.79499
  Sterimol/B4: 5.64859  Sterimol/L: 16.5016 
 
 Surface and Volume Properties
  Accessible surface: 500.432  Positive charged surface: 361.197  Negative charged surface: 139.235  Volume: 245.625
  Hydrophobic surface: 464.576  Hydrophilic surface: 35.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.