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COMGENEX-ZINC06696318

 MMsINC code: MMs01188072
Type: Neutral
Formula: C22H25F2N3O2
SMILES:   Fc1cc(F)ccc1CN(CC1ON=C(C1)c1ccccc1C)C(=O)NC(C)C
InChI:   InChI=1/C22H25F2N3O2/c1-14(2)25-22(28)27(12-16-8-9-17(23)10-20(16)24)13-18-11-21(26-29-18)19-7-5-4-6-15(19)3/h4-10,14,18H,11-13H2,1-3H3,(H,25,28)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=64.3768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.457 g/mol  logS: -5.3421  SlogP: 4.65282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668158  Sterimol/B1: 2.77913  Sterimol/B2: 4.77017  Sterimol/B3: 5.33496
  Sterimol/B4: 6.52885  Sterimol/L: 18.148 
 
 Surface and Volume Properties
  Accessible surface: 669.962  Positive charged surface: 400.172  Negative charged surface: 269.79  Volume: 382.25
  Hydrophobic surface: 582.916  Hydrophilic surface: 87.046
 
 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.