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NCID-ZINC01662325

MMsINC code: MMs02299121

Type: Neutral
Formula: C36H34N4O2+2
SMILES:   O=C(Nc1ccc(cc1)-c1ccc[n+](c1)CC)c1ccc(cc1)\C=C\C(=O)Nc1ccc(c
c1)-c1ccc[n+](c1)CC
InChI:   InChI=1/C36H32N4O2/c1-3-39-23-5-7-31(25-39)28-14-18-33(19-15-28)37-35(41)22-11-27-9-12-30(13-10-27)36(42)38-34-20-16-29(17-21-34)32-8-6-24-40(4-2)26-32/h5-26H,3-4H2,1-2H3/p+2/b22-11+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=196.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 554.694 g/mol  logS: -8.56082  SlogP: 7.0724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00625497  Sterimol/B1: 2.63825  Sterimol/B2: 2.80339  Sterimol/B3: 4.21731
  Sterimol/B4: 7.04726  Sterimol/L: 31.4906 
 
 Surface and Volume Properties
  Accessible surface: 961.611  Positive charged surface: 586.715  Negative charged surface: 353.588  Volume: 562.5
  Hydrophobic surface: 768.263  Hydrophilic surface: 193.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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.