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CHEMDIV-ZINC04188592

 MMsINC code: MMs00931632
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)=63.407 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: 0.0672141  Sterimol/B1: 2.86524  Sterimol/B2: 4.28125  Sterimol/B3: 4.47668
  Sterimol/B4: 4.54614  Sterimol/L: 14.6844 
 
 Surface and Volume Properties
  Accessible surface: 500.269  Positive charged surface: 326.824  Negative charged surface: 173.445  Volume: 273.75
  Hydrophobic surface: 426.726  Hydrophilic surface: 73.543
 
 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.