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PUBCHEM-ZINC03068305

 MMsINC code: MMs02988945
Type: Neutral
Formula: C20H25NO2
SMILES:   O(CCC)c1ccc(cc1)C(=O)C(CN(C)C)c1ccccc1
InChI:   InChI=1/C20H25NO2/c1-4-14-23-18-12-10-17(11-13-18)20(22)19(15-21(2)3)16-8-6-5-7-9-16/h5-13,19H,4,14-15H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.425 g/mol  logS: -3.87097  SlogP: 4.0035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888124  Sterimol/B1: 3.87781  Sterimol/B2: 4.4142  Sterimol/B3: 4.4529
  Sterimol/B4: 5.51105  Sterimol/L: 17.9308 
 
 Surface and Volume Properties
  Accessible surface: 613.932  Positive charged surface: 424.421  Negative charged surface: 189.511  Volume: 332.875
  Hydrophobic surface: 562.05  Hydrophilic surface: 51.882
 
 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


MMs02988946
PUBCHEM-ZINC03068305