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PUBCHEM-ZINC04229822

 MMsINC code: MMs03104359
Type: Neutral
Formula: C26H22ClN5O3
SMILES:   Clc1cc(ccc1)C(=O)NCC(=O)N\N=C\c1cn(nc1-c1ccc(OC)cc1)-c1ccccc
1
InChI:   InChI=1/C26H22ClN5O3/c1-35-23-12-10-18(11-13-23)25-20(17-32(31-25)22-8-3-2-4-9-22)15-29-30-24(33)16-28-26(34)19-6-5-7-21(27)14-19/h2-15,17H,16H2,1H3,(H,28,34)(H,30,33)/b29-15+

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Potential Energy
Epot(MMFF94)=147.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.947 g/mol  logS: -7.04448  SlogP: 4.0814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00966199  Sterimol/B1: 2.07551  Sterimol/B2: 2.53883  Sterimol/B3: 3.596
  Sterimol/B4: 10.0942  Sterimol/L: 23.3035 
 
 Surface and Volume Properties
  Accessible surface: 797.498  Positive charged surface: 445.72  Negative charged surface: 351.779  Volume: 449.75
  Hydrophobic surface: 654.63  Hydrophilic surface: 142.868
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.