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COMGENEX-ZINC05091862

 MMsINC code: MMs01173783
Type: Neutral
Formula: C21H19Cl2N3O2
SMILES:   Clc1cc(-n2nc(cc2C(=O)N2CCCC2)-c2cc(OC)ccc2)ccc1Cl
InChI:   InChI=1/C21H19Cl2N3O2/c1-28-16-6-4-5-14(11-16)19-13-20(21(27)25-9-2-3-10-25)26(24-19)15-7-8-17(22)18(23)12-15/h4-8,11-13H,2-3,9-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.308 g/mol  logS: -6.19837  SlogP: 5.0907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383534  Sterimol/B1: 3.32751  Sterimol/B2: 4.02897  Sterimol/B3: 6.80669
  Sterimol/B4: 7.85026  Sterimol/L: 15.9425 
 
 Surface and Volume Properties
  Accessible surface: 667.414  Positive charged surface: 373.881  Negative charged surface: 293.533  Volume: 371.75
  Hydrophobic surface: 616.819  Hydrophilic surface: 50.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.