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PUBCHEM-ZINC04209423

 MMsINC code: MMs03100195
Type: Neutral
Formula: C26H22ClN5O2
SMILES:   Clc1cc(ccc1)C(=O)NCC(=O)N\N=C\c1cn(nc1-c1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C26H22ClN5O2/c1-18-10-12-19(13-11-18)25-21(17-32(31-25)23-8-3-2-4-9-23)15-29-30-24(33)16-28-26(34)20-6-5-7-22(27)14-20/h2-15,17H,16H2,1H3,(H,28,34)(H,30,33)/b29-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.948 g/mol  logS: -7.46802  SlogP: 4.38122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0096922  Sterimol/B1: 2.49185  Sterimol/B2: 2.92664  Sterimol/B3: 3.16011
  Sterimol/B4: 9.01592  Sterimol/L: 23.3067 
 
 Surface and Volume Properties
  Accessible surface: 778.51  Positive charged surface: 410.099  Negative charged surface: 368.411  Volume: 442.875
  Hydrophobic surface: 641.467  Hydrophilic surface: 137.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.