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NCID-ZINC01555866

 MMsINC code: MMs02219475
Type: Neutral
Formula: C19H22Cl6N4O
SMILES:   ClC(Cl)(Cl)c1nc(nc(c1)C(Cl)(Cl)Cl)Nc1cc(CN(CC)CC)c(OCC)cc1
InChI:   InChI=1/C19H22Cl6N4O/c1-4-29(5-2)11-12-9-13(7-8-14(12)30-6-3)26-17-27-15(18(20,21)22)10-16(28-17)19(23,24)25/h7-10H,4-6,11H2,1-3H3,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 535.13 g/mol  logS: -8.48174  SlogP: 8.0035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042928  Sterimol/B1: 2.57761  Sterimol/B2: 3.4853  Sterimol/B3: 3.99423
  Sterimol/B4: 9.95071  Sterimol/L: 18.3304 
 
 Surface and Volume Properties
  Accessible surface: 748.515  Positive charged surface: 323.56  Negative charged surface: 424.954  Volume: 436.875
  Hydrophobic surface: 311.892  Hydrophilic surface: 436.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs02219476
NCID-ZINC01555866