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NCID-ZINC05608490

 MMsINC code: MMs02480328
Type: Neutral
Formula: C35H34N11+3
SMILES:   [NH2+]=C(N)c1cc(NN=Nc2cc3c(c4c([n+](CC)c3-c3ccccc3)cc(N=NNc3
cc(ccc3)C(=[NH2+])N)cc4)cc2)ccc1
InChI:   InChI=1/C35H31N11/c1-2-46-32-21-28(43-45-41-26-13-7-11-24(19-26)35(38)39)15-17-30(32)29-16-14-27(20-31(29)33(46)22-8-4-3-5-9-22)42-44-40-25-12-6-10-23(18-25)34(36)37/h3-21H,2H2,1H3,(H7,36,37,38,39,40,42)/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 608.734 g/mol  logS: -10.4805  SlogP: 4.3842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544757  Sterimol/B1: 3.90355  Sterimol/B2: 4.14034  Sterimol/B3: 5.56839
  Sterimol/B4: 9.11572  Sterimol/L: 28.5833 
 
 Surface and Volume Properties
  Accessible surface: 1024.12  Positive charged surface: 651.512  Negative charged surface: 357.096  Volume: 593.625
  Hydrophobic surface: 696.656  Hydrophilic surface: 327.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 5
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02480329
NCID-ZINC05608490