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COMGENEX-ZINC06683034

 MMsINC code: MMs01181193
Type: Neutral
Formula: C22H24N2O2
SMILES:   O1CCc2cc(ccc12)C(=O)N(CC1CCC=CC1)Cc1ncccc1
InChI:   InChI=1/C22H24N2O2/c25-22(19-9-10-21-18(14-19)11-13-26-21)24(15-17-6-2-1-3-7-17)16-20-8-4-5-12-23-20/h1-2,4-5,8-10,12,14,17H,3,6-7,11,13,15-16H2/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -3.332  SlogP: 4.28157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106159  Sterimol/B1: 2.48597  Sterimol/B2: 3.67238  Sterimol/B3: 4.04833
  Sterimol/B4: 11.4335  Sterimol/L: 14.2286 
 
 Surface and Volume Properties
  Accessible surface: 604.212  Positive charged surface: 417.823  Negative charged surface: 186.389  Volume: 349
  Hydrophobic surface: 526.014  Hydrophilic surface: 78.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.