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CHEMBLOCK-ZINC04171491

 MMsINC code: MMs00544867
Type: Tautomer
Formula: C28H32N2O2
SMILES:   O=C/1CC(C\C(=N/CCc2c3c([nH]c2C)cccc3)\C\1=C(/O)\CCCC)c1ccccc
1
InChI:   InChI=1/C28H32N2O2/c1-3-4-14-26(31)28-25(17-21(18-27(28)32)20-10-6-5-7-11-20)29-16-15-22-19(2)30-24-13-9-8-12-23(22)24/h5-13,21,30-31H,3-4,14-18H2,1-2H3/b28-26-,29-25+/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.576 g/mol  logS: -5.82634  SlogP: 6.60879  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0741235  Sterimol/B1: 2.76141  Sterimol/B2: 2.94381  Sterimol/B3: 4.49895
  Sterimol/B4: 11.0312  Sterimol/L: 16.1916 
 
 Surface and Volume Properties
  Accessible surface: 719.034  Positive charged surface: 447.311  Negative charged surface: 266.969  Volume: 446.875
  Hydrophobic surface: 598.35  Hydrophilic surface: 120.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00544865
CHEMBLOCK-ZINC04171491