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CHEMSTAR-ZINC04155469

MMsINC code: MMs01109300

Type: Neutral
Formula: C15H18Cl3N3O2
SMILES:   Clc1cc(Cl)c(Cl)cc1OCC(=O)NN=C1CCN(CC1)CC
InChI:   InChI=1/C15H18Cl3N3O2/c1-2-21-5-3-10(4-6-21)19-20-15(22)9-23-14-8-12(17)11(16)7-13(14)18/h7-8H,2-6,9H2,1H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=90.2399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.687 g/mol  logS: -4.48652  SlogP: 3.6135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228068  Sterimol/B1: 3.16634  Sterimol/B2: 3.47837  Sterimol/B3: 3.57197
  Sterimol/B4: 6.67223  Sterimol/L: 19.3181 
 
 Surface and Volume Properties
  Accessible surface: 627.324  Positive charged surface: 327.312  Negative charged surface: 300.012  Volume: 321.125
  Hydrophobic surface: 531.056  Hydrophilic surface: 96.268
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs01109301
CHEMSTAR-ZINC04155469