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CHEMBRIDGE-ZINC02902734

 MMsINC code: MMs00739524
Type: Neutral
Formula: C22H21Cl2N3O4
SMILES:   Clc1cc(Cl)ccc1COc1cc(N(CC)CC)ccc1C=C1C(=O)NC(=O)NC1=O
InChI:   InChI=1/C22H21Cl2N3O4/c1-3-27(4-2)16-8-6-13(9-17-20(28)25-22(30)26-21(17)29)19(11-16)31-12-14-5-7-15(23)10-18(14)24/h5-11H,3-4,12H2,1-2H3,(H2,25,26,28,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.333 g/mol  logS: -6.67979  SlogP: 4.4344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940564  Sterimol/B1: 2.16417  Sterimol/B2: 5.25474  Sterimol/B3: 6.82113
  Sterimol/B4: 8.6496  Sterimol/L: 16.7618 
 
 Surface and Volume Properties
  Accessible surface: 692.572  Positive charged surface: 361.883  Negative charged surface: 330.689  Volume: 401.625
  Hydrophobic surface: 452.017  Hydrophilic surface: 240.555
 
 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.