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NCID-ZINC05641768

 MMsINC code: MMs02482490
Type: Tautomer
Formula: C32H32N8
SMILES:   [nH]1c2c(cccc2)c(CN(C)C)c1N=Nc1c2c(ccc1)c(N=Nc1[nH]c3c(cccc3
)c1CN(C)C)ccc2
InChI:   InChI=1/C32H32N8/c1-39(2)19-25-23-11-5-7-15-27(23)33-31(25)37-35-29-17-9-14-22-21(29)13-10-18-30(22)36-38-32-26(20-40(3)4)24-12-6-8-16-28(24)34-32/h5-18,33-34H,19-20H2,1-4H3/b37-35+,38-36+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.664 g/mol  logS: -7.99358  SlogP: 9.2892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116627  Sterimol/B1: 2.43831  Sterimol/B2: 3.52182  Sterimol/B3: 4.81743
  Sterimol/B4: 8.12473  Sterimol/L: 24.2179 
 
 Surface and Volume Properties
  Accessible surface: 878.649  Positive charged surface: 569.359  Negative charged surface: 291.718  Volume: 525
  Hydrophobic surface: 836.586  Hydrophilic surface: 42.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02482489
NCID-ZINC05641768