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CHEMDIV-ZINC05083079

 MMsINC code: MMs00988509
Type: Neutral
Formula: C20H18ClN3O3
SMILES:   Clc1cc(NC(=O)Cn2ncc3c2-c2cc(ccc2OC3)C)ccc1OC
InChI:   InChI=1/C20H18ClN3O3/c1-12-3-5-17-15(7-12)20-13(11-27-17)9-22-24(20)10-19(25)23-14-4-6-18(26-2)16(21)8-14/h3-9H,10-11H2,1-2H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=117.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.835 g/mol  logS: -5.53791  SlogP: 4.58442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154677  Sterimol/B1: 2.42744  Sterimol/B2: 2.89787  Sterimol/B3: 5.55664
  Sterimol/B4: 9.17227  Sterimol/L: 15.5403 
 
 Surface and Volume Properties
  Accessible surface: 621.962  Positive charged surface: 395.439  Negative charged surface: 226.523  Volume: 345.75
  Hydrophobic surface: 533.064  Hydrophilic surface: 88.898
 
 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: no related molecules available.