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ENAMINE-ZINC03206223

 MMsINC code: MMs01306067
Type: Neutral
Formula: C21H26N2O2
SMILES:   O1CCN(CC1)C(C(NC(=O)Cc1ccccc1)C)c1ccccc1
InChI:   InChI=1/C21H26N2O2/c1-17(22-20(24)16-18-8-4-2-5-9-18)21(19-10-6-3-7-11-19)23-12-14-25-15-13-23/h2-11,17,21H,12-16H2,1H3,(H,22,24)/t17-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.451 g/mol  logS: -3.87696  SlogP: 2.90277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142507  Sterimol/B1: 2.39802  Sterimol/B2: 3.5001  Sterimol/B3: 6.63771
  Sterimol/B4: 7.63531  Sterimol/L: 15.3493 
 
 Surface and Volume Properties
  Accessible surface: 606.668  Positive charged surface: 412.191  Negative charged surface: 194.477  Volume: 349.75
  Hydrophobic surface: 559.037  Hydrophilic surface: 47.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01306068
ENAMINE-ZINC03206223