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CHEMSTAR-ZINC04109561

 MMsINC code: MMs01103909
Type: Neutral
Formula: C23H21Cl2N3O4
SMILES:   Clc1cc(Cl)ccc1OCC(=O)Nc1ccc(N2CCN(CC2)C(=O)c2occc2)cc1
InChI:   InChI=1/C23H21Cl2N3O4/c24-16-3-8-20(19(25)14-16)32-15-22(29)26-17-4-6-18(7-5-17)27-9-11-28(12-10-27)23(30)21-2-1-13-31-21/h1-8,13-14H,9-12,15H2,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.344 g/mol  logS: -6.56257  SlogP: 4.5663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212311  Sterimol/B1: 2.61171  Sterimol/B2: 2.86043  Sterimol/B3: 4.4494
  Sterimol/B4: 7.32723  Sterimol/L: 23.9847 
 
 Surface and Volume Properties
  Accessible surface: 746.683  Positive charged surface: 393.493  Negative charged surface: 353.189  Volume: 414.875
  Hydrophobic surface: 649.782  Hydrophilic surface: 96.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.