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COMGENEX-ZINC04917398

 MMsINC code: MMs01168374
Type: Neutral
Formula: C22H26FN3O2
SMILES:   Fc1ccccc1C1=NOC(C1)CN(Cc1ccccc1)C(=O)NC(C)(C)C
InChI:   InChI=1/C22H26FN3O2/c1-22(2,3)24-21(27)26(14-16-9-5-4-6-10-16)15-17-13-20(25-28-17)18-11-7-8-12-19(18)23/h4-12,17H,13-15H2,1-3H3,(H,24,27)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=69.4296 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: 0.0683032  Sterimol/B1: 2.60699  Sterimol/B2: 2.76993  Sterimol/B3: 4.81556
  Sterimol/B4: 9.83529  Sterimol/L: 18.0649 
 
 Surface and Volume Properties
  Accessible surface: 657.5  Positive charged surface: 401.878  Negative charged surface: 255.622  Volume: 378
  Hydrophobic surface: 564.106  Hydrophilic surface: 93.394
 
 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.