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COMGENEX-ZINC04754915

 MMsINC code: MMs01158125
Type: Neutral
Formula: C23H26FN3O2
SMILES:   Fc1cc(ccc1)C(CC(=O)N1CC(OC(C1)C)C)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C23H26FN3O2/c1-15-7-8-27-21(12-25-22(27)9-15)20(18-5-4-6-19(24)10-18)11-23(28)26-13-16(2)29-17(3)14-26/h4-10,12,16-17,20H,11,13-14H2,1-3H3/t16-,17+,20-/m0/s1

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Potential Energy
Epot(MMFF94)=92.2982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.478 g/mol  logS: -3.96591  SlogP: 4.0676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11508  Sterimol/B1: 3.13602  Sterimol/B2: 3.91977  Sterimol/B3: 6.03445
  Sterimol/B4: 7.53782  Sterimol/L: 18.1654 
 
 Surface and Volume Properties
  Accessible surface: 675.662  Positive charged surface: 435.817  Negative charged surface: 239.844  Volume: 384.375
  Hydrophobic surface: 586.67  Hydrophilic surface: 88.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.