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COMGENEX-ZINC06689555

 MMsINC code: MMs01184687
Type: Neutral
Formula: C25H28FN3O
SMILES:   Fc1cc(ccc1)Cn1ccnc1CN(C(=O)c1ccc(cc1)C)C1CCCCC1
InChI:   InChI=1/C25H28FN3O/c1-19-10-12-21(13-11-19)25(30)29(23-8-3-2-4-9-23)18-24-27-14-15-28(24)17-20-6-5-7-22(26)16-20/h5-7,10-16,23H,2-4,8-9,17-18H2,1H3

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Potential Energy
Epot(MMFF94)=350.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.517 g/mol  logS: -5.53091  SlogP: 5.88682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145685  Sterimol/B1: 3.1742  Sterimol/B2: 4.68704  Sterimol/B3: 5.70141
  Sterimol/B4: 6.34176  Sterimol/L: 17.695 
 
 Surface and Volume Properties
  Accessible surface: 650.897  Positive charged surface: 400.764  Negative charged surface: 250.133  Volume: 397.625
  Hydrophobic surface: 588.669  Hydrophilic surface: 62.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.