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NCID-ZINC04830813

 MMsINC code: MMs02410847
Type: Neutral
Formula: C31H35Cl2N2O4+
SMILES:   ClCCN(CCCl)c1ccc(cc1)C[n+]1ccc2c(cc(OC)c(OC)c2)c1Cc1cc(OC)c(
OC)cc1
InChI:   InChI=1/C31H35Cl2N2O4/c1-36-28-10-7-23(18-29(28)37-2)17-27-26-20-31(39-4)30(38-3)19-24(26)11-14-35(27)21-22-5-8-25(9-6-22)34(15-12-32)16-13-33/h5-11,14,18-20H,12-13,15-17,21H2,1-4H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=232.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 570.537 g/mol  logS: -7.25748  SlogP: 6.35117  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0990436  Sterimol/B1: 2.51754  Sterimol/B2: 2.86338  Sterimol/B3: 6.31589
  Sterimol/B4: 12.4344  Sterimol/L: 19.0471 
 
 Surface and Volume Properties
  Accessible surface: 878.367  Positive charged surface: 592.701  Negative charged surface: 275.632  Volume: 537.5
  Hydrophobic surface: 675.53  Hydrophilic surface: 202.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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.