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ASINEX-ZINC04725953

 MMsINC code: MMs00366446
Type: Neutral
Formula: C24H26N7+
SMILES:   [nH+]1c2c(n(Cc3ccccc3)c1N\N=C(\N=Nc1ccc(N(C)C)cc1)/C)cccc2
InChI:   InChI=1/C24H25N7/c1-18(26-28-20-13-15-21(16-14-20)30(2)3)27-29-24-25-22-11-7-8-12-23(22)31(24)17-19-9-5-4-6-10-19/h4-16H,17H2,1-3H3,(H,25,29)/p+1/b27-18-,28-26+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.521 g/mol  logS: -6.05078  SlogP: 5.3653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121474  Sterimol/B1: 2.07062  Sterimol/B2: 3.87748  Sterimol/B3: 5.55353
  Sterimol/B4: 11.6542  Sterimol/L: 18.7093 
 
 Surface and Volume Properties
  Accessible surface: 748.731  Positive charged surface: 505.757  Negative charged surface: 242.974  Volume: 419
  Hydrophobic surface: 681.616  Hydrophilic surface: 67.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00366447
ASINEX-ZINC04725953