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PUBCHEM-ZINC02496755

 MMsINC code: MMs02889633
Type: Neutral
Formula: C12H14N2O
SMILES:   O(CCCn1ccnc1)c1ccccc1
InChI:   InChI=1/C12H14N2O/c1-2-5-12(6-3-1)15-10-4-8-14-9-7-13-11-14/h1-3,5-7,9,11H,4,8,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.257 g/mol  logS: -1.9296  SlogP: 2.6186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458957  Sterimol/B1: 3.41293  Sterimol/B2: 3.50659  Sterimol/B3: 3.79143
  Sterimol/B4: 4.20147  Sterimol/L: 15.5226 
 
 Surface and Volume Properties
  Accessible surface: 447.55  Positive charged surface: 308.405  Negative charged surface: 139.145  Volume: 210.125
  Hydrophobic surface: 405.384  Hydrophilic surface: 42.166
 
 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.