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COMGENEX-ZINC06872626

 MMsINC code: MMs01219510
Type: Neutral
Formula: C22H26FN3O2
SMILES:   Fc1cc(ccc1)CN(CC1ON=C(C1)c1ccccc1C)C(=O)NC(C)C
InChI:   InChI=1/C22H26FN3O2/c1-15(2)24-22(27)26(13-17-8-6-9-18(23)11-17)14-19-12-21(25-28-19)20-10-5-4-7-16(20)3/h4-11,15,19H,12-14H2,1-3H3,(H,24,27)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=66.7526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.467 g/mol  logS: -5.04712  SlogP: 4.51372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697963  Sterimol/B1: 2.81948  Sterimol/B2: 5.14738  Sterimol/B3: 5.3908
  Sterimol/B4: 7.05363  Sterimol/L: 17.9966 
 
 Surface and Volume Properties
  Accessible surface: 667.314  Positive charged surface: 408.395  Negative charged surface: 258.919  Volume: 378.375
  Hydrophobic surface: 585.791  Hydrophilic surface: 81.523
 
 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.