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MDPI-ZINC04235332

 MMsINC code: MMs02184299
Type: Neutral
Formula: C32H34Cl3N2+
SMILES:   ClC=1/C(/CCCC=1\C=C/C1=[N+](c2c(cc(Cl)cc2)C1(C)C)C)=C/C=C/1\
N(c2c(cc(Cl)cc2)C\1(C)C)C
InChI:   InChI=1/C32H34Cl3N2/c1-31(2)24-18-22(33)12-14-26(24)36(5)28(31)16-10-20-8-7-9-21(30(20)35)11-17-29-32(3,4)25-19-23(34)13-15-27(25)37(29)6/h10-19H,7-9H2,1-6H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=266.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 552.997 g/mol  logS: -9.44203  SlogP: 9.5792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085973  Sterimol/B1: 2.92056  Sterimol/B2: 3.28936  Sterimol/B3: 6.1029
  Sterimol/B4: 7.66967  Sterimol/L: 21.6055 
 
 Surface and Volume Properties
  Accessible surface: 797.878  Positive charged surface: 449.73  Negative charged surface: 348.148  Volume: 524.625
  Hydrophobic surface: 731.781  Hydrophilic surface: 66.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.