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PUBCHEM-ZINC06016979

MMsINC code: MMs03493054

Type: Neutral
Formula: C33H26N5+
SMILES:   [n+]1([nH]c(c2c1nc(c(c2-c1ccc(cc1)C)-c1[nH]c2c(n1)cccc2)-c1c
cccc1)C)-c1ccccc1
InChI:   InChI=1/C33H25N5/c1-21-17-19-23(20-18-21)29-28-22(2)37-38(25-13-7-4-8-14-25)33(28)36-31(24-11-5-3-6-12-24)30(29)32-34-26-15-9-10-16-27(26)35-32/h3-20H,1-2H3,(H,34,35)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=213.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.606 g/mol  logS: -12.0542  SlogP: 7.33374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555386  Sterimol/B1: 2.32518  Sterimol/B2: 3.45998  Sterimol/B3: 3.64129
  Sterimol/B4: 12.5584  Sterimol/L: 18.3676 
 
 Surface and Volume Properties
  Accessible surface: 765.2  Positive charged surface: 453.79  Negative charged surface: 304.718  Volume: 488.75
  Hydrophobic surface: 710.08  Hydrophilic surface: 55.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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: 0

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Ions/Tautomers related molecules: no related molecules available.