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PUBCHEM-ZINC01954039

 MMsINC code: MMs02834342
Type: Neutral
Formula: C26H28ClN3O4
SMILES:   ClC1=C(Nc2cc(ccc2)C(=O)Nc2ccc(OC(C)C)cc2)C(=O)N(C1=O)C1CCCCC
1
InChI:   InChI=1/C26H28ClN3O4/c1-16(2)34-21-13-11-18(12-14-21)29-24(31)17-7-6-8-19(15-17)28-23-22(27)25(32)30(26(23)33)20-9-4-3-5-10-20/h6-8,11-16,20,28H,3-5,9-10H2,1-2H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.98 g/mol  logS: -7.3322  SlogP: 5.3988  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0373935  Sterimol/B1: 3.79946  Sterimol/B2: 3.98758  Sterimol/B3: 4.6843
  Sterimol/B4: 10.6691  Sterimol/L: 19.2914 
 
 Surface and Volume Properties
  Accessible surface: 788.915  Positive charged surface: 467.707  Negative charged surface: 321.209  Volume: 448.5
  Hydrophobic surface: 637.798  Hydrophilic surface: 151.117
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.