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ASINEX-ZINC01359981

 MMsINC code: MMs00245935
Type: Neutral
Formula: C24H22N4O2
SMILES:   O=C1NC(=Nc2c1cccc2)CN(Cc1ccccc1)C(=O)Nc1ccccc1C
InChI:   InChI=1/C24H22N4O2/c1-17-9-5-7-13-20(17)26-24(30)28(15-18-10-3-2-4-11-18)16-22-25-21-14-8-6-12-19(21)23(29)27-22/h2-14H,15-16H2,1H3,(H,26,30)(H,25,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.466 g/mol  logS: -5.85148  SlogP: 4.76912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172797  Sterimol/B1: 1.98139  Sterimol/B2: 3.76634  Sterimol/B3: 6.75216
  Sterimol/B4: 9.83095  Sterimol/L: 14.7967 
 
 Surface and Volume Properties
  Accessible surface: 669.938  Positive charged surface: 376.646  Negative charged surface: 293.293  Volume: 386.375
  Hydrophobic surface: 568.361  Hydrophilic surface: 101.577
 
 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.