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ASINEX-ZINC00646968

 MMsINC code: MMs00145006
Type: Neutral
Formula: C21H18F4N4O
SMILES:   Fc1ccc(cc1)CNC(=O)c1nn2c(NC(CC2C(F)(F)F)c2ccccc2)c1
InChI:   InChI=1/C21H18F4N4O/c22-15-8-6-13(7-9-15)12-26-20(30)17-11-19-27-16(14-4-2-1-3-5-14)10-18(21(23,24)25)29(19)28-17/h1-9,11,16,18,27H,10,12H2,(H,26,30)/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.394 g/mol  logS: -5.38608  SlogP: 5.4898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464274  Sterimol/B1: 3.28589  Sterimol/B2: 4.00878  Sterimol/B3: 4.3622
  Sterimol/B4: 5.70675  Sterimol/L: 20.2471 
 
 Surface and Volume Properties
  Accessible surface: 668.384  Positive charged surface: 331.053  Negative charged surface: 337.331  Volume: 359.625
  Hydrophobic surface: 491.249  Hydrophilic surface: 177.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.