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COMGENEX-ZINC06872944

 MMsINC code: MMs01219752
Type: Neutral
Formula: C22H26FN3O2
SMILES:   Fc1ccc(cc1)CN(CC1ON=C(C1)c1ccccc1)C(=O)NC(C)(C)C
InChI:   InChI=1/C22H26FN3O2/c1-22(2,3)24-21(27)26(14-16-9-11-18(23)12-10-16)15-19-13-20(25-28-19)17-7-5-4-6-8-17/h4-12,19H,13-15H2,1-3H3,(H,24,27)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=65.7052 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: 0.0850063  Sterimol/B1: 2.35871  Sterimol/B2: 2.93189  Sterimol/B3: 4.95035
  Sterimol/B4: 10.0584  Sterimol/L: 17.5134 
 
 Surface and Volume Properties
  Accessible surface: 669.816  Positive charged surface: 392.806  Negative charged surface: 277.01  Volume: 380.875
  Hydrophobic surface: 562.761  Hydrophilic surface: 107.055
 
 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.