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ASINEX-ZINC01359997

 MMsINC code: MMs00245944
Type: Neutral
Formula: C24H21FN4O2
SMILES:   Fc1ccc(cc1)CN(CC=1NC(=O)c2c(N=1)cccc2)C(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C24H21FN4O2/c1-16-5-4-6-19(13-16)26-24(31)29(14-17-9-11-18(25)12-10-17)15-22-27-21-8-3-2-7-20(21)23(30)28-22/h2-13H,14-15H2,1H3,(H,26,31)(H,27,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.456 g/mol  logS: -6.45991  SlogP: 4.90822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175925  Sterimol/B1: 2.09529  Sterimol/B2: 2.73146  Sterimol/B3: 6.32312
  Sterimol/B4: 10.7289  Sterimol/L: 15.3557 
 
 Surface and Volume Properties
  Accessible surface: 687.852  Positive charged surface: 386.401  Negative charged surface: 301.451  Volume: 390.625
  Hydrophobic surface: 584.436  Hydrophilic surface: 103.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.