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PUBCHEM-ZINC04259396

 MMsINC code: MMs03108201
Type: Neutral
Formula: C26H22ClN5O3
SMILES:   Clc1cc(NC(=O)C(=O)N\N=C\c2cn(nc2-c2ccc(OC)cc2)-c2ccccc2)ccc1
C
InChI:   InChI=1/C26H22ClN5O3/c1-17-8-11-20(14-23(17)27)29-25(33)26(34)30-28-15-19-16-32(21-6-4-3-5-7-21)31-24(19)18-9-12-22(35-2)13-10-18/h3-16H,1-2H3,(H,29,33)(H,30,34)/b28-15+

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Potential Energy
Epot(MMFF94)=164.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.947 g/mol  logS: -7.26091  SlogP: 4.59852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138182  Sterimol/B1: 2.90143  Sterimol/B2: 3.53423  Sterimol/B3: 3.89939
  Sterimol/B4: 10.0133  Sterimol/L: 23.3832 
 
 Surface and Volume Properties
  Accessible surface: 800.194  Positive charged surface: 454.471  Negative charged surface: 345.723  Volume: 449.125
  Hydrophobic surface: 654.057  Hydrophilic surface: 146.137
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.