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PUBCHEM-ZINC02521834

 MMsINC code: MMs02893019
Type: Neutral
Formula: C27H23Cl2N5O3
SMILES:   Clc1c(NC(=O)C(=O)N\N=C\c2cn(nc2-c2ccc(OCCC)cc2)-c2ccccc2)ccc
c1Cl
InChI:   InChI=1/C27H23Cl2N5O3/c1-2-15-37-21-13-11-18(12-14-21)25-19(17-34(33-25)20-7-4-3-5-8-20)16-30-32-27(36)26(35)31-23-10-6-9-22(28)24(23)29/h3-14,16-17H,2,15H2,1H3,(H,31,35)(H,32,36)/b30-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.419 g/mol  logS: -8.36371  SlogP: 5.7237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226465  Sterimol/B1: 2.51791  Sterimol/B2: 2.6285  Sterimol/B3: 4.95822
  Sterimol/B4: 11.2325  Sterimol/L: 23.1002 
 
 Surface and Volume Properties
  Accessible surface: 834.735  Positive charged surface: 429.079  Negative charged surface: 405.656  Volume: 481.125
  Hydrophobic surface: 685.089  Hydrophilic surface: 149.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.