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ASINEX-ZINC04944143

 MMsINC code: MMs00408937
Type: Neutral
Formula: C23H22FN3O2
SMILES:   Fc1cc(ccc1)C1C2C(N=C(C)C1C(=O)Nc1ncccc1)=CC(CC2=O)C
InChI:   InChI=1/C23H22FN3O2/c1-13-10-17-22(18(28)11-13)21(15-6-5-7-16(24)12-15)20(14(2)26-17)23(29)27-19-8-3-4-9-25-19/h3-10,12-13,20-22H,11H2,1-2H3,(H,25,27,29)/t13-,20-,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.446 g/mol  logS: -4.0649  SlogP: 4.1427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167791  Sterimol/B1: 3.59611  Sterimol/B2: 5.10012  Sterimol/B3: 5.46317
  Sterimol/B4: 5.98321  Sterimol/L: 16.1569 
 
 Surface and Volume Properties
  Accessible surface: 616.631  Positive charged surface: 394.036  Negative charged surface: 222.595  Volume: 365.625
  Hydrophobic surface: 522.81  Hydrophilic surface: 93.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00408939
ASINEX-ZINC04944143


MMs00408940
ASINEX-ZINC04944143


MMs00408938
ASINEX-ZINC04944143


MMs00408941
ASINEX-ZINC04944143