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CHEMBLOCK-ZINC00720253

 MMsINC code: MMs00508885
Type: Neutral
Formula: C23H20F2N4O
SMILES:   Fc1cccc(F)c1N1C2=C(C(C(C#N)=C1N)c1cccnc1)C(=O)CC(C2)(C)C
InChI:   InChI=1/C23H20F2N4O/c1-23(2)9-17-20(18(30)10-23)19(13-5-4-8-28-12-13)14(11-26)22(27)29(17)21-15(24)6-3-7-16(21)25/h3-8,12,19H,9-10,27H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.436 g/mol  logS: -5.25973  SlogP: 4.30068  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.291439  Sterimol/B1: 2.54235  Sterimol/B2: 3.42395  Sterimol/B3: 6.28338
  Sterimol/B4: 8.57704  Sterimol/L: 14.0654 
 
 Surface and Volume Properties
  Accessible surface: 598.72  Positive charged surface: 344.864  Negative charged surface: 253.856  Volume: 370.25
  Hydrophobic surface: 416.078  Hydrophilic surface: 182.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.