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PUBCHEM-ZINC00702952

 MMsINC code: MMs02731290
Type: Tautomer
Formula: C25H20ClN3O4
SMILES:   Clc1ccc(cc1)C\1N(CCCn2ccnc2)C(=O)C(=O)/C/1=C(/O)\c1oc2c(c1)c
ccc2
InChI:   InChI=1/C25H20ClN3O4/c26-18-8-6-16(7-9-18)22-21(23(30)20-14-17-4-1-2-5-19(17)33-20)24(31)25(32)29(22)12-3-11-28-13-10-27-15-28/h1-2,4-10,13-15,22,30H,3,11-12H2/b23-21-/t22-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.905 g/mol  logS: -6.68948  SlogP: 5.1566  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.189938  Sterimol/B1: 3.31077  Sterimol/B2: 4.655  Sterimol/B3: 6.78156
  Sterimol/B4: 8.22745  Sterimol/L: 16.4746 
 
 Surface and Volume Properties
  Accessible surface: 701.693  Positive charged surface: 396.575  Negative charged surface: 302.118  Volume: 415.625
  Hydrophobic surface: 550.713  Hydrophilic surface: 150.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02731288
PUBCHEM-ZINC00702952