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PUBCHEM-ZINC02639068

 MMsINC code: MMs02908087
Type: Neutral
Formula: C14H16N2O
SMILES:   OC(CNCc1ncccc1)c1ccccc1
InChI:   InChI=1/C14H16N2O/c17-14(12-6-2-1-3-7-12)11-15-10-13-8-4-5-9-16-13/h1-9,14-15,17H,10-11H2/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.295 g/mol  logS: -1.58552  SlogP: 2.2667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408865  Sterimol/B1: 2.7915  Sterimol/B2: 3.53084  Sterimol/B3: 3.70869
  Sterimol/B4: 3.93338  Sterimol/L: 16.3093 
 
 Surface and Volume Properties
  Accessible surface: 486.475  Positive charged surface: 311.805  Negative charged surface: 174.67  Volume: 238.75
  Hydrophobic surface: 417.862  Hydrophilic surface: 68.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02908088
PUBCHEM-ZINC02639068