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CHEMSTAR-ZINC04156429

 MMsINC code: MMs01109546
Type: Neutral
Formula: C24H28Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1OCCCC(=O)N\N=C(\C)/c1ccc(cc1)C1CCCCC1
InChI:   InChI=1/C24H28Cl2N2O2/c1-17(18-9-11-20(12-10-18)19-6-3-2-4-7-19)27-28-24(29)8-5-15-30-23-14-13-21(25)16-22(23)26/h9-14,16,19H,2-8,15H2,1H3,(H,28,29)/b27-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.406 g/mol  logS: -8.42138  SlogP: 6.7405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138514  Sterimol/B1: 1.98741  Sterimol/B2: 3.62411  Sterimol/B3: 3.62475
  Sterimol/B4: 8.26593  Sterimol/L: 26.6406 
 
 Surface and Volume Properties
  Accessible surface: 780.469  Positive charged surface: 447.83  Negative charged surface: 332.639  Volume: 427.125
  Hydrophobic surface: 720.008  Hydrophilic surface: 60.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.