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PUBCHEM-ZINC02006819

 MMsINC code: MMs02846811
Type: Neutral
Formula: C14H20N2O
SMILES:   O(C)c1cc2c([nH]c(CCN(C)C)c2C)cc1
InChI:   InChI=1/C14H20N2O/c1-10-12-9-11(17-4)5-6-14(12)15-13(10)7-8-16(2)3/h5-6,9,15H,7-8H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.327 g/mol  logS: -1.97147  SlogP: 2.58899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051525  Sterimol/B1: 2.22348  Sterimol/B2: 3.01573  Sterimol/B3: 3.68554
  Sterimol/B4: 6.38997  Sterimol/L: 16.1021 
 
 Surface and Volume Properties
  Accessible surface: 484.772  Positive charged surface: 383.407  Negative charged surface: 95.9634  Volume: 249.75
  Hydrophobic surface: 447.866  Hydrophilic surface: 36.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02846812
PUBCHEM-ZINC02006819