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PUBCHEM-ZINC02520253

 MMsINC code: MMs02892355
Type: Neutral
Formula: C28H26ClN5O3
SMILES:   Clc1cccc(NC(=O)C(=O)N\N=C\c2cn(nc2-c2ccc(OCCC)cc2)-c2ccccc2)
c1C
InChI:   InChI=1/C28H26ClN5O3/c1-3-16-37-23-14-12-20(13-15-23)26-21(18-34(33-26)22-8-5-4-6-9-22)17-30-32-28(36)27(35)31-25-11-7-10-24(29)19(25)2/h4-15,17-18H,3,16H2,1-2H3,(H,31,35)(H,32,36)/b30-17+

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Potential Energy
Epot(MMFF94)=164.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.001 g/mol  logS: -7.78989  SlogP: 5.37872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183019  Sterimol/B1: 2.52064  Sterimol/B2: 2.6061  Sterimol/B3: 4.37378
  Sterimol/B4: 11.6482  Sterimol/L: 23.0485 
 
 Surface and Volume Properties
  Accessible surface: 817.456  Positive charged surface: 454.066  Negative charged surface: 363.39  Volume: 483
  Hydrophobic surface: 665.234  Hydrophilic surface: 152.222
 
 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.