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PUBCHEM-ZINC04550724

 MMsINC code: MMs03132679
Type: Neutral
Formula: C21H25ClN2O4
SMILES:   Clc1cc(cc(OC)c1OCCCOc1cccc(C)c1C)\C=N\NC(=O)C
InChI:   InChI=1/C21H25ClN2O4/c1-14-7-5-8-19(15(14)2)27-9-6-10-28-21-18(22)11-17(12-20(21)26-4)13-23-24-16(3)25/h5,7-8,11-13H,6,9-10H2,1-4H3,(H,24,25)/b23-13+

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Potential Energy
Epot(MMFF94)=120.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.894 g/mol  logS: -5.29354  SlogP: 4.28334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382864  Sterimol/B1: 3.92711  Sterimol/B2: 4.23564  Sterimol/B3: 4.63038
  Sterimol/B4: 6.6627  Sterimol/L: 23.3955 
 
 Surface and Volume Properties
  Accessible surface: 750.14  Positive charged surface: 481.154  Negative charged surface: 268.986  Volume: 387.125
  Hydrophobic surface: 646.56  Hydrophilic surface: 103.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.