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ENAMINE-ZINC05454374

 MMsINC code: MMs01615723
Type: Neutral
Formula: C21H29NO2
SMILES:   O(C(C(=O)NC(C)C12CC3CC(C1)CC(C2)C3)C)c1ccccc1
InChI:   InChI=1/C21H29NO2/c1-14(24-19-6-4-3-5-7-19)20(23)22-15(2)21-11-16-8-17(12-21)10-18(9-16)13-21/h3-7,14-18H,8-13H2,1-2H3,(H,22,23)/t14-,15+,16-,17+,18-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.468 g/mol  logS: -5.97997  SlogP: 4.175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928596  Sterimol/B1: 2.18937  Sterimol/B2: 3.8889  Sterimol/B3: 5.29319
  Sterimol/B4: 5.7091  Sterimol/L: 16.7046 
 
 Surface and Volume Properties
  Accessible surface: 583.365  Positive charged surface: 400.495  Negative charged surface: 182.87  Volume: 339.375
  Hydrophobic surface: 512.158  Hydrophilic surface: 71.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.