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COMGENEX-ZINC04381578

 MMsINC code: MMs01135560
Type: Neutral
Formula: C21H22F3N3O
SMILES:   FC(F)(F)c1cc(ccc1)C(CC(=O)NC(C)C)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C21H22F3N3O/c1-13(2)26-20(28)11-17(15-5-4-6-16(10-15)21(22,23)24)18-12-25-19-9-14(3)7-8-27(18)19/h4-10,12-13,17H,11H2,1-3H3,(H,26,28)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=76.2168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.421 g/mol  logS: -4.54199  SlogP: 5.1476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15154  Sterimol/B1: 3.03342  Sterimol/B2: 3.27467  Sterimol/B3: 5.55426
  Sterimol/B4: 8.32642  Sterimol/L: 17.1465 
 
 Surface and Volume Properties
  Accessible surface: 651.088  Positive charged surface: 362.753  Negative charged surface: 288.335  Volume: 358.75
  Hydrophobic surface: 461.286  Hydrophilic surface: 189.802
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.