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NCID-ZINC01590356

 MMsINC code: MMs02245314
Type: Tautomer
Formula: C26H24N6
SMILES:   [nH]1c2cc(ccc2cc1-c1ccc(Nc2ccc(cc2)C=2NCCN=2)cc1)C=1NCCN=1
InChI:   InChI=1/C26H24N6/c1-2-20(26-29-13-14-30-26)16-24-19(1)15-23(32-24)17-3-7-21(8-4-17)31-22-9-5-18(6-10-22)25-27-11-12-28-25/h1-10,15-16,31-32H,11-14H2,(H,27,28)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.52 g/mol  logS: -6.46976  SlogP: 4.2781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151079  Sterimol/B1: 2.77906  Sterimol/B2: 2.93197  Sterimol/B3: 3.43234
  Sterimol/B4: 8.72623  Sterimol/L: 23.4379 
 
 Surface and Volume Properties
  Accessible surface: 736.771  Positive charged surface: 509.466  Negative charged surface: 222.474  Volume: 411.625
  Hydrophobic surface: 580.853  Hydrophilic surface: 155.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02245313
NCID-ZINC01590356