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ENAMINE-ZINC05852690

 MMsINC code: MMs01642544
Type: Neutral
Formula: C23H38N2O2
SMILES:   O=C1NC2CCC3C(CC4(C(CCC4C(=O)NC(C)(C)C)C3)C)C2(CC1)C
InChI:   InChI=1/C23H38N2O2/c1-21(2,3)25-20(27)16-8-7-15-12-14-6-9-18-22(4,11-10-19(26)24-18)17(14)13-23(15,16)5/h14-18H,6-13H2,1-5H3,(H,24,26)(H,25,27)/t14-,15+,16+,17-,18-,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.569 g/mol  logS: -5.22935  SlogP: 4.0385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223329  Sterimol/B1: 2.36249  Sterimol/B2: 3.01629  Sterimol/B3: 6.33196
  Sterimol/B4: 7.64525  Sterimol/L: 13.875 
 
 Surface and Volume Properties
  Accessible surface: 579.588  Positive charged surface: 412.266  Negative charged surface: 167.322  Volume: 388.375
  Hydrophobic surface: 425.068  Hydrophilic surface: 154.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.