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PUBCHEM-ZINC02520343

 MMsINC code: MMs02892438
Type: Neutral
Formula: C32H26ClN5O3
SMILES:   Clc1ccc(cc1)C(=O)NCC(=O)N\N=C\c1cn(nc1-c1ccc(OCc2ccccc2)cc1)
-c1ccccc1
InChI:   InChI=1/C32H26ClN5O3/c33-27-15-11-25(12-16-27)32(40)34-20-30(39)36-35-19-26-21-38(28-9-5-2-6-10-28)37-31(26)24-13-17-29(18-14-24)41-22-23-7-3-1-4-8-23/h1-19,21H,20,22H2,(H,34,40)(H,36,39)/b35-19+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.104 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: 0.0154723  Sterimol/B1: 2.70458  Sterimol/B2: 3.12677  Sterimol/B3: 3.38695
  Sterimol/B4: 12.3647  Sterimol/L: 24.1371 
 
 Surface and Volume Properties
  Accessible surface: 909.72  Positive charged surface: 473.489  Negative charged surface: 436.231  Volume: 527.625
  Hydrophobic surface: 765.536  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.