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PUBCHEM-ZINC04261116

 MMsINC code: MMs03108821
Type: Neutral
Formula: C32H26ClN5O3
SMILES:   Clc1cc(ccc1)C(=O)NCC(=O)N\N=C\c1cn(nc1-c1ccc(OCc2ccccc2)cc1)
-c1ccccc1
InChI:   InChI=1/C32H26ClN5O3/c33-27-11-7-10-25(18-27)32(40)34-20-30(39)36-35-19-26-21-38(28-12-5-2-6-13-28)37-31(26)24-14-16-29(17-15-24)41-22-23-8-3-1-4-9-23/h1-19,21H,20,22H2,(H,34,40)(H,36,39)/b35-19+

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Potential Energy
Epot(MMFF94)=168.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 564.045 g/mol  logS: -8.81238  SlogP: 5.9182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155523  Sterimol/B1: 2.70642  Sterimol/B2: 3.12635  Sterimol/B3: 3.38721
  Sterimol/B4: 12.3617  Sterimol/L: 22.9827 
 
 Surface and Volume Properties
  Accessible surface: 882.125  Positive charged surface: 476.749  Negative charged surface: 405.376  Volume: 527.75
  Hydrophobic surface: 737.941  Hydrophilic surface: 144.184
 
 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.