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COMGENEX-ZINC06690550

 MMsINC code: MMs01185980
Type: Neutral
Formula: C25H28FN3O2
SMILES:   Fc1ccccc1C(=O)N(CC1OCCC1)Cc1nccn1Cc1cc(ccc1C)C
InChI:   InChI=1/C25H28FN3O2/c1-18-9-10-19(2)20(14-18)15-28-12-11-27-24(28)17-29(16-21-6-5-13-31-21)25(30)22-7-3-4-8-23(22)26/h3-4,7-12,14,21H,5-6,13,15-17H2,1-2H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=165.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.516 g/mol  logS: -5.22871  SlogP: 5.04154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201527  Sterimol/B1: 2.37132  Sterimol/B2: 4.43594  Sterimol/B3: 8.38173
  Sterimol/B4: 9.11095  Sterimol/L: 15.7031 
 
 Surface and Volume Properties
  Accessible surface: 691.441  Positive charged surface: 455.201  Negative charged surface: 236.24  Volume: 413.125
  Hydrophobic surface: 640.715  Hydrophilic surface: 50.726
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.