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CHEMBLOCK-ZINC00094212

 MMsINC code: MMs00496929
Type: Neutral
Formula: C14H20N2O
SMILES:   O(C)c1cc2c([nH]cc2CCNC(C)C)cc1
InChI:   InChI=1/C14H20N2O/c1-10(2)15-7-6-11-9-16-14-5-4-12(17-3)8-13(11)14/h4-5,8-10,15-16H,6-7H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.327 g/mol  logS: -2.18155  SlogP: 2.71697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495021  Sterimol/B1: 2.29375  Sterimol/B2: 3.23002  Sterimol/B3: 3.95541
  Sterimol/B4: 7.2045  Sterimol/L: 14.5001 
 
 Surface and Volume Properties
  Accessible surface: 499.754  Positive charged surface: 363.173  Negative charged surface: 132.23  Volume: 249.375
  Hydrophobic surface: 385.427  Hydrophilic surface: 114.327
 
 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


MMs00496930
CHEMBLOCK-ZINC00094212