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CHEMBRIDGE-ZINC02931039

 MMsINC code: MMs00741956
Type: Neutral
Formula: C14H23NO
SMILES:   O(CCNC(C)(C)C)c1ccccc1CC
InChI:   InChI=1/C14H23NO/c1-5-12-8-6-7-9-13(12)16-11-10-15-14(2,3)4/h6-9,15H,5,10-11H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.344 g/mol  logS: -2.85952  SlogP: 3.01587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091143  Sterimol/B1: 2.25442  Sterimol/B2: 2.50614  Sterimol/B3: 4.78972
  Sterimol/B4: 7.12724  Sterimol/L: 14.0886 
 
 Surface and Volume Properties
  Accessible surface: 489.861  Positive charged surface: 338.515  Negative charged surface: 151.347  Volume: 251
  Hydrophobic surface: 409.334  Hydrophilic surface: 80.527
 
 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


MMs00741957
CHEMBRIDGE-ZINC02931039