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CHEMBLOCK-ZINC04572576

 MMsINC code: MMs00557378
Type: Tautomer
Formula: C25H34N2O3
SMILES:   O(C)c1cc2c([nH]c(C)c2CC\N=C(/CCCC)\C2C(=O)CC(CC2=O)(C)C)cc1
InChI:   InChI=1/C25H34N2O3/c1-6-7-8-21(24-22(28)14-25(3,4)15-23(24)29)26-12-11-18-16(2)27-20-10-9-17(30-5)13-19(18)20/h9-10,13,24,27H,6-8,11-12,14-15H2,1-5H3/b26-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.558 g/mol  logS: -5.30334  SlogP: 5.23299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545448  Sterimol/B1: 2.38055  Sterimol/B2: 3.46864  Sterimol/B3: 3.85515
  Sterimol/B4: 12.4452  Sterimol/L: 17.1907 
 
 Surface and Volume Properties
  Accessible surface: 699.819  Positive charged surface: 497.833  Negative charged surface: 198.273  Volume: 424.375
  Hydrophobic surface: 553.326  Hydrophilic surface: 146.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Parent related molecule:


MMs00557376
CHEMBLOCK-ZINC04572576