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CHEMDIV-ZINC04188597

 MMsINC code: MMs00931634
Type: Neutral
Formula: C17H21NO2
SMILES:   O=C1N(C(=O)C2C1CC(CC2)C)c1cc(C)c(cc1)C
InChI:   InChI=1/C17H21NO2/c1-10-4-7-14-15(8-10)17(20)18(16(14)19)13-6-5-11(2)12(3)9-13/h5-6,9-10,14-15H,4,7-8H2,1-3H3/t10-,14+,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.36 g/mol  logS: -4.57597  SlogP: 3.22904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435825  Sterimol/B1: 3.17044  Sterimol/B2: 3.3464  Sterimol/B3: 3.4296
  Sterimol/B4: 4.95854  Sterimol/L: 14.8415 
 
 Surface and Volume Properties
  Accessible surface: 499.153  Positive charged surface: 318.498  Negative charged surface: 180.655  Volume: 272.5
  Hydrophobic surface: 419.128  Hydrophilic surface: 80.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.