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PUBCHEM-ZINC05962940

 MMsINC code: MMs03463253
Type: Neutral
Formula: C20H25NO2
SMILES:   O(C(CNC(C)C)C)C(=O)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H25NO2/c1-15(2)21-14-16(3)23-20(22)19(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,15-16,19,21H,14H2,1-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.425 g/mol  logS: -4.21911  SlogP: 3.7482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164615  Sterimol/B1: 3.4298  Sterimol/B2: 5.24996  Sterimol/B3: 5.48488
  Sterimol/B4: 6.57787  Sterimol/L: 15.0065 
 
 Surface and Volume Properties
  Accessible surface: 588.244  Positive charged surface: 377.933  Negative charged surface: 210.31  Volume: 331.25
  Hydrophobic surface: 505.751  Hydrophilic surface: 82.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03463254
PUBCHEM-ZINC05962940