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ASINEX-ZINC04848129

 MMsINC code: MMs00378504
Type: Neutral
Formula: C24H22N4O2
SMILES:   O=C1NC(=Nc2c1cccc2)CN(Cc1ccccc1)C(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C24H22N4O2/c1-17-8-7-11-19(14-17)25-24(30)28(15-18-9-3-2-4-10-18)16-22-26-21-13-6-5-12-20(21)23(29)27-22/h2-14H,15-16H2,1H3,(H,25,30)(H,26,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.466 g/mol  logS: -6.16493  SlogP: 4.76912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176321  Sterimol/B1: 2.09592  Sterimol/B2: 2.72659  Sterimol/B3: 6.32473
  Sterimol/B4: 10.7095  Sterimol/L: 15.3628 
 
 Surface and Volume Properties
  Accessible surface: 682.74  Positive charged surface: 397.484  Negative charged surface: 285.256  Volume: 388
  Hydrophobic surface: 579.324  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.