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ASINEX-ZINC01360046

 MMsINC code: MMs00245964
Type: Neutral
Formula: C24H21FN4O2
SMILES:   Fc1ccc(cc1)CN(CC=1NC(=O)c2c(N=1)cccc2)C(=O)NCc1ccccc1
InChI:   InChI=1/C24H21FN4O2/c25-19-12-10-18(11-13-19)15-29(24(31)26-14-17-6-2-1-3-7-17)16-22-27-21-9-5-4-8-20(21)23(30)28-22/h1-13H,14-16H2,(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)=51.1401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.456 g/mol  logS: -5.93003  SlogP: 4.5439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860677  Sterimol/B1: 2.79317  Sterimol/B2: 2.92846  Sterimol/B3: 4.7216
  Sterimol/B4: 10.5235  Sterimol/L: 16.5677 
 
 Surface and Volume Properties
  Accessible surface: 684.226  Positive charged surface: 376.858  Negative charged surface: 307.368  Volume: 391.125
  Hydrophobic surface: 568.757  Hydrophilic surface: 115.469
 
 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.