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COMGENEX-ZINC06869305

 MMsINC code: MMs01217728
Type: Neutral
Formula: C20H28N2O3
SMILES:   O1CC(N(C(=O)CC)C12CCC(CC2)C)C(=O)NCc1ccccc1
InChI:   InChI=1/C20H28N2O3/c1-3-18(23)22-17(14-25-20(22)11-9-15(2)10-12-20)19(24)21-13-16-7-5-4-6-8-16/h4-8,15,17H,3,9-14H2,1-2H3,(H,21,24)/t15-,17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.455 g/mol  logS: -4.14052  SlogP: 3.113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694283  Sterimol/B1: 2.19951  Sterimol/B2: 3.36496  Sterimol/B3: 4.18966
  Sterimol/B4: 7.96832  Sterimol/L: 17.3127 
 
 Surface and Volume Properties
  Accessible surface: 595.328  Positive charged surface: 417.005  Negative charged surface: 178.323  Volume: 344.125
  Hydrophobic surface: 509.684  Hydrophilic surface: 85.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.