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ASINEX-ZINC04966765

 MMsINC code: MMs00415572
Type: Neutral
Formula: C24H25FN4O
SMILES:   Fc1ccc(cc1)CNC(=O)C1CCN(CC1)c1nc(cc(n1)C)-c1ccccc1
InChI:   InChI=1/C24H25FN4O/c1-17-15-22(19-5-3-2-4-6-19)28-24(27-17)29-13-11-20(12-14-29)23(30)26-16-18-7-9-21(25)10-8-18/h2-10,15,20H,11-14,16H2,1H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.489 g/mol  logS: -6.06977  SlogP: 4.39032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377401  Sterimol/B1: 2.12171  Sterimol/B2: 2.99527  Sterimol/B3: 4.5815
  Sterimol/B4: 9.72298  Sterimol/L: 19.7446 
 
 Surface and Volume Properties
  Accessible surface: 713.268  Positive charged surface: 444.834  Negative charged surface: 262.841  Volume: 394.375
  Hydrophobic surface: 639.363  Hydrophilic surface: 73.905
 
 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.