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PUBCHEM-ZINC05114315

 MMsINC code: MMs03202394
Type: Neutral
Formula: C17H22N2O2
SMILES:   O(C)c1cc(ccc1)CC(C(C)(C)C)C(=O)n1ccnc1
InChI:   InChI=1/C17H22N2O2/c1-17(2,3)15(16(20)19-9-8-18-12-19)11-13-6-5-7-14(10-13)21-4/h5-10,12,15H,11H2,1-4H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.375 g/mol  logS: -3.77952  SlogP: 3.43687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192485  Sterimol/B1: 2.82062  Sterimol/B2: 3.21257  Sterimol/B3: 4.91087
  Sterimol/B4: 7.97019  Sterimol/L: 13.4671 
 
 Surface and Volume Properties
  Accessible surface: 515.96  Positive charged surface: 357.427  Negative charged surface: 158.533  Volume: 292.625
  Hydrophobic surface: 414.894  Hydrophilic surface: 101.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.