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PUBCHEM-ZINC06212112

 MMsINC code: MMs03616605
Type: Neutral
Formula: C27H29Cl2N2O2+
SMILES:   Clc1cc(-c2[n+](c3c([nH]2)cc(Cl)cc3)-c2cc(C(C)(C)C)c(O)c(c2)C
(C)(C)C)c(O)cc1
InChI:   InChI=1/C27H28Cl2N2O2/c1-26(2,3)19-13-17(14-20(24(19)33)27(4,5)6)31-22-9-7-16(29)12-21(22)30-25(31)18-11-15(28)8-10-23(18)32/h7-14H,1-6H3,(H2,30,32,33)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.447 g/mol  logS: -10.3407  SlogP: 7.4246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.372625  Sterimol/B1: 2.88498  Sterimol/B2: 4.05515  Sterimol/B3: 6.92966
  Sterimol/B4: 9.77065  Sterimol/L: 13.6523 
 
 Surface and Volume Properties
  Accessible surface: 695.653  Positive charged surface: 375.168  Negative charged surface: 320.486  Volume: 457.25
  Hydrophobic surface: 517.477  Hydrophilic surface: 178.176
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.