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CHEMDIV-ZINC03908501

MMsINC code: MMs00920263

Type: Neutral
Formula: C17H18Cl2N2O2
SMILES:   Clc1cc(ccc1Cl)-c1onc(c1)C(=O)N1C(CCCC1C)C
InChI:   InChI=1/C17H18Cl2N2O2/c1-10-4-3-5-11(2)21(10)17(22)15-9-16(23-20-15)12-6-7-13(18)14(19)8-12/h6-11H,3-5H2,1-2H3/t10-,11+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=186.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.249 g/mol  logS: -5.49662  SlogP: 5.0515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520538  Sterimol/B1: 2.34836  Sterimol/B2: 3.11178  Sterimol/B3: 4.04156
  Sterimol/B4: 6.94882  Sterimol/L: 17.1501 
 
 Surface and Volume Properties
  Accessible surface: 557.981  Positive charged surface: 282.942  Negative charged surface: 275.039  Volume: 309.875
  Hydrophobic surface: 490.092  Hydrophilic surface: 67.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.