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PEAKDALE-ZINC01498433

 MMsINC code: MMs02610776
Type: Neutral
Formula: C24H20N6
SMILES:   [nH]1cc(c2c1cccc2)CCNc1nc(nc(c1)-c1ccncc1)-c1cccnc1
InChI:   InChI=1/C24H20N6/c1-2-6-21-20(5-1)18(16-28-21)9-13-27-23-14-22(17-7-11-25-12-8-17)29-24(30-23)19-4-3-10-26-15-19/h1-8,10-12,14-16,28H,9,13H2,(H,27,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.466 g/mol  logS: -5.07929  SlogP: 4.73647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660254  Sterimol/B1: 2.56286  Sterimol/B2: 5.59364  Sterimol/B3: 6.84179
  Sterimol/B4: 7.71326  Sterimol/L: 18.7371 
 
 Surface and Volume Properties
  Accessible surface: 694.565  Positive charged surface: 456.893  Negative charged surface: 222.692  Volume: 383
  Hydrophobic surface: 552.801  Hydrophilic surface: 141.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.