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COMGENEX-ZINC06739696

 MMsINC code: MMs01198571
Type: Neutral
Formula: C24H30N2O2
SMILES:   O=C(NC(C(=O)N1CC2(CC(CC1C2)(C)C)C)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C24H30N2O2/c1-16(22(28)26-15-24(4)13-20(26)12-23(2,3)14-24)25-21(27)19-10-9-17-7-5-6-8-18(17)11-19/h5-11,16,20H,12-15H2,1-4H3,(H,25,27)/t16-,20-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.516 g/mol  logS: -6.21598  SlogP: 4.3853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851781  Sterimol/B1: 1.969  Sterimol/B2: 3.70231  Sterimol/B3: 4.616
  Sterimol/B4: 8.34396  Sterimol/L: 18.6797 
 
 Surface and Volume Properties
  Accessible surface: 651.827  Positive charged surface: 401.922  Negative charged surface: 240.133  Volume: 388.875
  Hydrophobic surface: 527.64  Hydrophilic surface: 124.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.