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CHEMDIV-ZINC02943694

 MMsINC code: MMs00896063
Type: Neutral
Formula: C21H22ClN3O4
SMILES:   Clc1ccc(cc1)C=1NN(CC(=O)NCc2ccc(OC)cc2OC)C(=O)CC=1
InChI:   InChI=1/C21H22ClN3O4/c1-28-17-8-5-15(19(11-17)29-2)12-23-20(26)13-25-21(27)10-9-18(24-25)14-3-6-16(22)7-4-14/h3-9,11,24H,10,12-13H2,1-2H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=120.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.877 g/mol  logS: -4.49996  SlogP: 3.0178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304378  Sterimol/B1: 3.3436  Sterimol/B2: 3.34779  Sterimol/B3: 5.04142
  Sterimol/B4: 6.5021  Sterimol/L: 20.6618 
 
 Surface and Volume Properties
  Accessible surface: 711.27  Positive charged surface: 458.249  Negative charged surface: 253.021  Volume: 379.375
  Hydrophobic surface: 589.962  Hydrophilic surface: 121.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.