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ASINEX-ZINC04201295

 MMsINC code: MMs00317549
Type: Neutral
Formula: C12H14N2O
SMILES:   O(C)c1cc2c3c([nH]c2cc1)CCNC3
InChI:   InChI=1/C12H14N2O/c1-15-8-2-3-11-9(6-8)10-7-13-5-4-12(10)14-11/h2-3,6,13-14H,4-5,7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.257 g/mol  logS: -1.80245  SlogP: 2.08857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306915  Sterimol/B1: 2.73648  Sterimol/B2: 2.88647  Sterimol/B3: 3.23171
  Sterimol/B4: 4.95936  Sterimol/L: 13.748 
 
 Surface and Volume Properties
  Accessible surface: 414.298  Positive charged surface: 318.066  Negative charged surface: 89.5735  Volume: 202.625
  Hydrophobic surface: 337.316  Hydrophilic surface: 76.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00317550
ASINEX-ZINC04201295