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PUBCHEM-ZINC06179867

 MMsINC code: MMs03584482
Type: Neutral
Formula: C29H31Cl2N6+
SMILES:   Clc1cc2N(CC)/C(/N(c2cc1CC#N)CC)=C/C=C/c1[n+](c2cc(Cl)c(cc2n1
CC)CC#N)CC
InChI:   InChI=1/C29H31Cl2N6/c1-5-34-24-16-20(12-14-32)22(30)18-26(24)36(7-3)28(34)10-9-11-29-35(6-2)25-17-21(13-15-33)23(31)19-27(25)37(29)8-4/h9-11,16-19H,5-8,12-13H2,1-4H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.515 g/mol  logS: -7.90696  SlogP: 7.16131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103318  Sterimol/B1: 2.11577  Sterimol/B2: 6.14213  Sterimol/B3: 6.62284
  Sterimol/B4: 7.80542  Sterimol/L: 20.6136 
 
 Surface and Volume Properties
  Accessible surface: 826.624  Positive charged surface: 482.819  Negative charged surface: 343.805  Volume: 518
  Hydrophobic surface: 554.435  Hydrophilic surface: 272.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.