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NCID-ZINC05373229

 MMsINC code: MMs02456682
Type: Neutral
Formula: C27H31N7O4
SMILES:   O=[N+]([O-])c1cc2nc(cc(NCCCCNCCCNc3cc(nc4c3ccc([N+](=O)[O-])
c4)C)c2cc1)C
InChI:   InChI=1/C27H31N7O4/c1-18-14-24(22-8-6-20(33(35)36)16-26(22)31-18)29-12-4-3-10-28-11-5-13-30-25-15-19(2)32-27-17-21(34(37)38)7-9-23(25)27/h6-9,14-17,28H,3-5,10-13H2,1-2H3,(H,29,31)(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.59 g/mol  logS: -6.52871  SlogP: 5.50014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0038889  Sterimol/B1: 1.969  Sterimol/B2: 2.37093  Sterimol/B3: 2.5348
  Sterimol/B4: 9.74596  Sterimol/L: 28.9657 
 
 Surface and Volume Properties
  Accessible surface: 892.267  Positive charged surface: 519.599  Negative charged surface: 361.765  Volume: 486.5
  Hydrophobic surface: 654.356  Hydrophilic surface: 237.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02456683
NCID-ZINC05373229