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CHEMDIV-ZINC05055181

 MMsINC code: MMs00984196
Type: Neutral
Formula: C20H18ClN3O3
SMILES:   Clc1cc(N(C(=O)Cn2ncc3c2-c2c(OC3)cccc2)C)c(OC)cc1
InChI:   InChI=1/C20H18ClN3O3/c1-23(16-9-14(21)7-8-18(16)26-2)19(25)11-24-20-13(10-22-24)12-27-17-6-4-3-5-15(17)20/h3-10H,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.835 g/mol  logS: -4.958  SlogP: 4.3003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143438  Sterimol/B1: 1.969  Sterimol/B2: 4.42062  Sterimol/B3: 6.29346
  Sterimol/B4: 6.63124  Sterimol/L: 15.0132 
 
 Surface and Volume Properties
  Accessible surface: 595.69  Positive charged surface: 377.392  Negative charged surface: 218.298  Volume: 347.875
  Hydrophobic surface: 530.136  Hydrophilic surface: 65.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.