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IBS-ZINC06658598

 MMsINC code: MMs01959372
Type: Neutral
Formula: C22H18F2N4O
SMILES:   Fc1cc(cc(F)c1)C1n2nc(nc2NC2=C1C(=O)CC(C2)c1ccccc1)C
InChI:   InChI=1/C22H18F2N4O/c1-12-25-22-26-18-9-14(13-5-3-2-4-6-13)10-19(29)20(18)21(28(22)27-12)15-7-16(23)11-17(24)8-15/h2-8,11,14,21H,9-10H2,1H3,(H,25,26,27)/t14-,21-/m0/s1

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Potential Energy
Epot(MMFF94)=73.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.409 g/mol  logS: -5.3035  SlogP: 4.37592  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102003  Sterimol/B1: 2.5028  Sterimol/B2: 3.91229  Sterimol/B3: 4.33836
  Sterimol/B4: 9.54755  Sterimol/L: 16.3531 
 
 Surface and Volume Properties
  Accessible surface: 623.99  Positive charged surface: 344.792  Negative charged surface: 279.198  Volume: 353.125
  Hydrophobic surface: 520.746  Hydrophilic surface: 103.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.