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ASINEX-ZINC00976220

 MMsINC code: MMs00227132
Type: Neutral
Formula: C23H18FN3O2
SMILES:   Fc1ccc(NC(=O)c2cn(nc2-c2ccc(OC)cc2)-c2ccccc2)cc1
InChI:   InChI=1/C23H18FN3O2/c1-29-20-13-7-16(8-14-20)22-21(15-27(26-22)19-5-3-2-4-6-19)23(28)25-18-11-9-17(24)10-12-18/h2-15H,1H3,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.414 g/mol  logS: -6.24932  SlogP: 4.9393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031011  Sterimol/B1: 2.28553  Sterimol/B2: 2.53983  Sterimol/B3: 3.64429
  Sterimol/B4: 12.0645  Sterimol/L: 16.3414 
 
 Surface and Volume Properties
  Accessible surface: 665.496  Positive charged surface: 368.25  Negative charged surface: 297.245  Volume: 365.625
  Hydrophobic surface: 604.957  Hydrophilic surface: 60.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.