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ASINEX-ZINC00716605

 MMsINC code: MMs00152786
Type: Tautomer
Formula: C29H35N6+3
SMILES:   [nH+]1c2c(n(Cc3ccccc3)c1CNc1[nH+]c3c(n1CC[NH+]1CCCCC1)cccc3)
cccc2
InChI:   InChI=1/C29H32N6/c1-3-11-23(12-4-1)22-35-27-16-8-5-13-24(27)31-28(35)21-30-29-32-25-14-6-7-15-26(25)34(29)20-19-33-17-9-2-10-18-33/h1,3-8,11-16H,2,9-10,17-22H2,(H,30,32)/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.641 g/mol  logS: -6.35699  SlogP: 3.7526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830365  Sterimol/B1: 3.87234  Sterimol/B2: 5.01022  Sterimol/B3: 6.4206
  Sterimol/B4: 8.96966  Sterimol/L: 19.0464 
 
 Surface and Volume Properties
  Accessible surface: 821.401  Positive charged surface: 582.524  Negative charged surface: 238.877  Volume: 487.75
  Hydrophobic surface: 708.202  Hydrophilic surface: 113.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 6
  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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Parent related molecule:


MMs00152785
ASINEX-ZINC00716605