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ASINEX-ZINC03162992

 MMsINC code: MMs00287496
Type: Neutral
Formula: C13H18N2O
SMILES:   O(C)c1cc2c([nH]c(C)c2CCCN)cc1
InChI:   InChI=1/C13H18N2O/c1-9-11(4-3-7-14)12-8-10(16-2)5-6-13(12)15-9/h5-6,8,15H,3-4,7,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.3 g/mol  logS: -1.96671  SlogP: 2.37619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547045  Sterimol/B1: 2.26077  Sterimol/B2: 2.93513  Sterimol/B3: 3.13431
  Sterimol/B4: 7.27534  Sterimol/L: 13.1139 
 
 Surface and Volume Properties
  Accessible surface: 467.254  Positive charged surface: 348.539  Negative charged surface: 113.721  Volume: 230.5
  Hydrophobic surface: 360.893  Hydrophilic surface: 106.361
 
 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


MMs00287497
ASINEX-ZINC03162992