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COMGENEX-ZINC06872930

 MMsINC code: MMs01219739
Type: Neutral
Formula: C22H26FN3O2
SMILES:   Fc1cc(ccc1)CN(CC1ON=C(C1)c1ccccc1)C(=O)NC(C)(C)C
InChI:   InChI=1/C22H26FN3O2/c1-22(2,3)24-21(27)26(14-16-8-7-11-18(23)12-16)15-19-13-20(25-28-19)17-9-5-4-6-10-17/h4-12,19H,13-15H2,1-3H3,(H,24,27)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=66.0388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.467 g/mol  logS: -4.90041  SlogP: 4.5954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676551  Sterimol/B1: 2.61264  Sterimol/B2: 2.76239  Sterimol/B3: 4.81591
  Sterimol/B4: 9.84148  Sterimol/L: 18.3148 
 
 Surface and Volume Properties
  Accessible surface: 659.241  Positive charged surface: 394.297  Negative charged surface: 264.944  Volume: 378.5
  Hydrophobic surface: 563.128  Hydrophilic surface: 96.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.