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COMGENEX-ZINC06696269

 MMsINC code: MMs01188014
Type: Neutral
Formula: C22H26FN3O2
SMILES:   Fc1ccccc1CN(CC1ON=C(C1)c1ccccc1C)C(=O)NC(C)C
InChI:   InChI=1/C22H26FN3O2/c1-15(2)24-22(27)26(13-17-9-5-7-11-20(17)23)14-18-12-21(25-28-18)19-10-6-4-8-16(19)3/h4-11,15,18H,12-14H2,1-3H3,(H,24,27)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=68.6506 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: 0.073472  Sterimol/B1: 2.79452  Sterimol/B2: 5.19476  Sterimol/B3: 5.37723
  Sterimol/B4: 6.53411  Sterimol/L: 18.147 
 
 Surface and Volume Properties
  Accessible surface: 663.245  Positive charged surface: 413.771  Negative charged surface: 249.474  Volume: 375.875
  Hydrophobic surface: 580.194  Hydrophilic surface: 83.051
 
 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.