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PUBCHEM-ZINC06017104

 MMsINC code: MMs03493143
Type: Neutral
Formula: C22H20N7O3+
SMILES:   O=C1N(C)C(=O)N(c2[nH]c[n+](c12)CC(=O)Nc1ccc(cc1)-c1[nH]c2c(n
1)cccc2)C
InChI:   InChI=1/C22H19N7O3/c1-27-20-18(21(31)28(2)22(27)32)29(12-23-20)11-17(30)24-14-9-7-13(8-10-14)19-25-15-5-3-4-6-16(15)26-19/h3-10,12H,11H2,1-2H3,(H2,24,25,26,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.448 g/mol  logS: -5.76573  SlogP: 2.3924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559817  Sterimol/B1: 2.241  Sterimol/B2: 3.61168  Sterimol/B3: 6.51401
  Sterimol/B4: 6.65398  Sterimol/L: 20.8251 
 
 Surface and Volume Properties
  Accessible surface: 698.933  Positive charged surface: 488.674  Negative charged surface: 210.259  Volume: 389.625
  Hydrophobic surface: 504.975  Hydrophilic surface: 193.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules: no related molecules available.