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PUBCHEM-ZINC01590809

 MMsINC code: MMs02815584
Type: Neutral
Formula: C24H22N6O2
SMILES:   O=C(Nc1c2c(ccc1)c(NC(=O)NCc1cccnc1)ccc2)NCc1cccnc1
InChI:   InChI=1/C24H22N6O2/c31-23(27-15-17-5-3-11-25-13-17)29-21-9-1-7-19-20(21)8-2-10-22(19)30-24(32)28-16-18-6-4-12-26-14-18/h1-14H,15-16H2,(H2,27,29,31)(H2,28,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.48 g/mol  logS: -4.3689  SlogP: 4.806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209276  Sterimol/B1: 2.55458  Sterimol/B2: 2.68452  Sterimol/B3: 4.29417
  Sterimol/B4: 7.5187  Sterimol/L: 24.7974 
 
 Surface and Volume Properties
  Accessible surface: 746.444  Positive charged surface: 497.57  Negative charged surface: 237.802  Volume: 403.875
  Hydrophobic surface: 590.789  Hydrophilic surface: 155.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.