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PUBCHEM-ZINC06071870

 MMsINC code: MMs03524730
Type: Neutral
Formula: C17H23NO2
SMILES:   O(C(=O)Cc1ccccc1C)C1CC2N(C(C1)CC2)C
InChI:   InChI=1/C17H23NO2/c1-12-5-3-4-6-13(12)9-17(19)20-16-10-14-7-8-15(11-16)18(14)2/h3-6,14-16H,7-11H2,1-2H3/t14-,15+,16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.376 g/mol  logS: -3.30465  SlogP: 2.70589  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0912585  Sterimol/B1: 2.17912  Sterimol/B2: 3.63622  Sterimol/B3: 3.95764
  Sterimol/B4: 6.50358  Sterimol/L: 15.6115 
 
 Surface and Volume Properties
  Accessible surface: 526.188  Positive charged surface: 376.633  Negative charged surface: 149.555  Volume: 282.625
  Hydrophobic surface: 503.935  Hydrophilic surface: 22.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03524731
PUBCHEM-ZINC06071870