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PUBCHEM-ZINC04190325

 MMsINC code: MMs03097804
Type: Neutral
Formula: C28H27ClN4O3
SMILES:   Clc1cc(-n2nc(cc2C(=O)N2CCN(CC2)c2ccccc2OC)-c2cc(OC)ccc2)ccc1
InChI:   InChI=1/C28H27ClN4O3/c1-35-23-10-5-7-20(17-23)24-19-26(33(30-24)22-9-6-8-21(29)18-22)28(34)32-15-13-31(14-16-32)25-11-3-4-12-27(25)36-2/h3-12,17-19H,13-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=231.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.002 g/mol  logS: -6.83267  SlogP: 5.1723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745998  Sterimol/B1: 2.66139  Sterimol/B2: 4.1987  Sterimol/B3: 5.0002
  Sterimol/B4: 12.113  Sterimol/L: 19.2899 
 
 Surface and Volume Properties
  Accessible surface: 814.724  Positive charged surface: 513.467  Negative charged surface: 301.257  Volume: 471.125
  Hydrophobic surface: 748.961  Hydrophilic surface: 65.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.