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CHEMDIV-ZINC04677193

 MMsINC code: MMs00941656
Type: Neutral
Formula: C13H14N2O
SMILES:   Oc1ccccc1CNCc1ncccc1
InChI:   InChI=1/C13H14N2O/c16-13-7-2-1-5-11(13)9-14-10-12-6-3-4-8-15-12/h1-8,14,16H,9-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.268 g/mol  logS: -1.42611  SlogP: 2.6098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105026  Sterimol/B1: 2.24599  Sterimol/B2: 2.73538  Sterimol/B3: 4.62364
  Sterimol/B4: 5.0346  Sterimol/L: 14.0039 
 
 Surface and Volume Properties
  Accessible surface: 459.243  Positive charged surface: 295.796  Negative charged surface: 163.446  Volume: 220.125
  Hydrophobic surface: 389.796  Hydrophilic surface: 69.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00941657
CHEMDIV-ZINC04677193