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CHEMBRIDGE-ZINC00312282

 MMsINC code: MMs00606714
Type: Neutral
Formula: C13H16N2O2
SMILES:   O(CCn1ccnc1)c1ccc(OCC)cc1
InChI:   InChI=1/C13H16N2O2/c1-2-16-12-3-5-13(6-4-12)17-10-9-15-8-7-14-11-15/h3-8,11H,2,9-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.283 g/mol  logS: -2.10542  SlogP: 2.6272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367103  Sterimol/B1: 2.75327  Sterimol/B2: 3.49419  Sterimol/B3: 3.71423
  Sterimol/B4: 5.98396  Sterimol/L: 15.9211 
 
 Surface and Volume Properties
  Accessible surface: 495.112  Positive charged surface: 358.872  Negative charged surface: 136.24  Volume: 237
  Hydrophobic surface: 421.864  Hydrophilic surface: 73.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.