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COMGENEX-ZINC06690383

 MMsINC code: MMs01185738
Type: Neutral
Formula: C25H28FN3O2
SMILES:   Fc1cc(ccc1)C(=O)N(CC1OCCC1)Cc1nccn1Cc1cc(ccc1C)C
InChI:   InChI=1/C25H28FN3O2/c1-18-8-9-19(2)21(13-18)15-28-11-10-27-24(28)17-29(16-23-7-4-12-31-23)25(30)20-5-3-6-22(26)14-20/h3,5-6,8-11,13-14,23H,4,7,12,15-17H2,1-2H3/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=154.169 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: 0.209849  Sterimol/B1: 2.44041  Sterimol/B2: 3.29276  Sterimol/B3: 8.78352
  Sterimol/B4: 9.10554  Sterimol/L: 15.745 
 
 Surface and Volume Properties
  Accessible surface: 688.327  Positive charged surface: 451.046  Negative charged surface: 237.281  Volume: 411.375
  Hydrophobic surface: 632.373  Hydrophilic surface: 55.954
 
 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.