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PUBCHEM-ZINC02520074

 MMsINC code: MMs02892206
Type: Neutral
Formula: C27H24ClN5O3
SMILES:   Clc1ccc(NC(=O)C(=O)N\N=C\c2cn(nc2-c2ccc(OCCC)cc2)-c2ccccc2)c
c1
InChI:   InChI=1/C27H24ClN5O3/c1-2-16-36-24-14-8-19(9-15-24)25-20(18-33(32-25)23-6-4-3-5-7-23)17-29-31-27(35)26(34)30-22-12-10-21(28)11-13-22/h3-15,17-18H,2,16H2,1H3,(H,30,34)(H,31,35)/b29-17+

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Potential Energy
Epot(MMFF94)=155.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.974 g/mol  logS: -7.62942  SlogP: 5.0703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227951  Sterimol/B1: 2.51606  Sterimol/B2: 2.60408  Sterimol/B3: 4.5171
  Sterimol/B4: 11.2843  Sterimol/L: 23.2326 
 
 Surface and Volume Properties
  Accessible surface: 826.084  Positive charged surface: 452.293  Negative charged surface: 373.79  Volume: 469.5
  Hydrophobic surface: 668.498  Hydrophilic surface: 157.586
 
 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.