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CHEMDIV-ZINC06869911

 MMsINC code: MMs01049852
Type: Neutral
Formula: C20H20ClN3O3
SMILES:   Clc1ccccc1C1N=C(NC(=O)C1)NC(=O)CCCOc1ccccc1
InChI:   InChI=1/C20H20ClN3O3/c21-16-10-5-4-9-15(16)17-13-19(26)24-20(22-17)23-18(25)11-6-12-27-14-7-2-1-3-8-14/h1-5,7-10,17H,6,11-13H2,(H2,22,23,24,25,26)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=46.7086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.851 g/mol  logS: -4.93508  SlogP: 3.3279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163878  Sterimol/B1: 2.87209  Sterimol/B2: 3.64124  Sterimol/B3: 5.58106
  Sterimol/B4: 6.02281  Sterimol/L: 19.8284 
 
 Surface and Volume Properties
  Accessible surface: 664.207  Positive charged surface: 379.748  Negative charged surface: 284.459  Volume: 355.125
  Hydrophobic surface: 528.732  Hydrophilic surface: 135.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.