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CHEMBLOCK-ZINC04572576

 MMsINC code: MMs00557376
Type: Neutral
Formula: C25H34N2O3
SMILES:   O(C)c1cc2c([nH]c(C)c2CC\N=C(/CCCC)\C=2C(=O)CC(CC=2O)(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/h9-10,13,27-28H,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)=94.4019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.558 g/mol  logS: -5.405  SlogP: 5.85979  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119723  Sterimol/B1: 2.0421  Sterimol/B2: 2.54969  Sterimol/B3: 7.60628
  Sterimol/B4: 10.1717  Sterimol/L: 18.2676 
 
 Surface and Volume Properties
  Accessible surface: 729.793  Positive charged surface: 500.148  Negative charged surface: 225.083  Volume: 424.75
  Hydrophobic surface: 570.678  Hydrophilic surface: 159.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs00557377
CHEMBLOCK-ZINC04572576


MMs00557378
CHEMBLOCK-ZINC04572576