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ENAMINE-ZINC06936314

 MMsINC code: MMs01713447
Type: Neutral
Formula: C22H30N2O2
SMILES:   OC12CC3(CC(C1)CC(C3)C2)C(=O)N1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C22H30N2O2/c25-20(21-11-18-10-19(12-21)14-22(26,13-18)16-21)24-8-6-23(7-9-24)15-17-4-2-1-3-5-17/h1-5,18-19,26H,6-16H2/t18-,19+,21+,22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.494 g/mol  logS: -3.0235  SlogP: 2.9285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948443  Sterimol/B1: 2.60376  Sterimol/B2: 3.28186  Sterimol/B3: 4.27685
  Sterimol/B4: 7.60539  Sterimol/L: 16.3837 
 
 Surface and Volume Properties
  Accessible surface: 588.365  Positive charged surface: 432.667  Negative charged surface: 155.698  Volume: 353.5
  Hydrophobic surface: 514.785  Hydrophilic surface: 73.58
 
 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


MMs01713448
ENAMINE-ZINC06936314