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PUBCHEM-ZINC01755772

 MMsINC code: MMs02820078
Type: Neutral
Formula: C13H14N2O2
SMILES:   O1CCOC1c1nccn1Cc1ccccc1
InChI:   InChI=1/C13H14N2O2/c1-2-4-11(5-3-1)10-15-7-6-14-12(15)13-16-8-9-17-13/h1-7,13H,8-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.267 g/mol  logS: -1.77124  SlogP: 2.3387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123754  Sterimol/B1: 2.39183  Sterimol/B2: 2.86566  Sterimol/B3: 4.20698
  Sterimol/B4: 7.55163  Sterimol/L: 12.5613 
 
 Surface and Volume Properties
  Accessible surface: 439.847  Positive charged surface: 311.956  Negative charged surface: 127.891  Volume: 225.125
  Hydrophobic surface: 383.91  Hydrophilic surface: 55.937
 
 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.