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ENAMINE-ZINC02635621

 MMsINC code: MMs01265365
Type: Neutral
Formula: C20H23NO2
SMILES:   O(CCC(=O)NC1CCCc2c1cccc2)c1ccc(cc1)C
InChI:   InChI=1/C20H23NO2/c1-15-9-11-17(12-10-15)23-14-13-20(22)21-19-8-4-6-16-5-2-3-7-18(16)19/h2-3,5,7,9-12,19H,4,6,8,13-14H2,1H3,(H,21,22)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.409 g/mol  logS: -4.63243  SlogP: 4.05319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404652  Sterimol/B1: 2.71824  Sterimol/B2: 4.43628  Sterimol/B3: 4.71837
  Sterimol/B4: 5.17814  Sterimol/L: 18.4764 
 
 Surface and Volume Properties
  Accessible surface: 600.787  Positive charged surface: 387.829  Negative charged surface: 212.958  Volume: 320.25
  Hydrophobic surface: 558.757  Hydrophilic surface: 42.03
 
 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: no related molecules available.