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COMGENEX-ZINC06707667

 MMsINC code: MMs01189671
Type: Neutral
Formula: C18H24N2O2
SMILES:   O1CCCC1C(=O)N(CC1CCC=CC1)Cc1cccnc1
InChI:   InChI=1/C18H24N2O2/c21-18(17-9-5-11-22-17)20(13-15-6-2-1-3-7-15)14-16-8-4-10-19-12-16/h1-2,4,8,10,12,15,17H,3,5-7,9,11,13-14H2/t15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.402 g/mol  logS: -1.87195  SlogP: 3.2119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995187  Sterimol/B1: 2.59191  Sterimol/B2: 3.39527  Sterimol/B3: 4.15894
  Sterimol/B4: 9.10247  Sterimol/L: 13.9214 
 
 Surface and Volume Properties
  Accessible surface: 538.795  Positive charged surface: 402.314  Negative charged surface: 136.481  Volume: 306.625
  Hydrophobic surface: 454.687  Hydrophilic surface: 84.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.