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NCID-ZINC04830610

 MMsINC code: MMs02410764
Type: Neutral
Formula: C34H32N6O2
SMILES:   O=C(Nc1ccc(Nc2cc[n+](cc2)C)cc1)c1ccc(cc1)\C=C/C(=O)Nc1ccc(NC
2=C[CH-]N(C=C2)C)cc1
InChI:   InChI=1/C34H31N6O2/c1-39-21-17-31(18-22-39)35-27-8-12-29(13-9-27)37-33(41)16-5-25-3-6-26(7-4-25)34(42)38-30-14-10-28(11-15-30)36-32-19-23-40(2)24-20-32/h3-24H,1-2H3,(H3,35,37,38,41,42)/q-1/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=268.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 556.67 g/mol  logS: -6.73115  SlogP: 6.43479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711836  Sterimol/B1: 2.29816  Sterimol/B2: 4.29597  Sterimol/B3: 7.81211
  Sterimol/B4: 11.7642  Sterimol/L: 22.414 
 
 Surface and Volume Properties
  Accessible surface: 943.451  Positive charged surface: 621.514  Negative charged surface: 321.936  Volume: 551.375
  Hydrophobic surface: 750.5  Hydrophilic surface: 192.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 2
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.