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NCID-ZINC01747680

 MMsINC code: MMs02361261
Type: Neutral
Formula: C15H19NO2
SMILES:   O1CC\C(=C/c2ccc(N(CC)CC)cc2)\C1=O
InChI:   InChI=1/C15H19NO2/c1-3-16(4-2)14-7-5-12(6-8-14)11-13-9-10-18-15(13)17/h5-8,11H,3-4,9-10H2,1-2H3/b13-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.322 g/mol  logS: -2.89461  SlogP: 2.8631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789709  Sterimol/B1: 2.10731  Sterimol/B2: 2.52495  Sterimol/B3: 4.6087
  Sterimol/B4: 6.63757  Sterimol/L: 13.7552 
 
 Surface and Volume Properties
  Accessible surface: 484.574  Positive charged surface: 323.961  Negative charged surface: 160.613  Volume: 254.375
  Hydrophobic surface: 355.355  Hydrophilic surface: 129.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.