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CHEMBLOCK-ZINC04171491

 MMsINC code: MMs00544869
Type: Tautomer
Formula: C28H32N2O2
SMILES:   O=C1CC(C\C(=N\CCc2c3c([nH]c2C)cccc3)\C1C(=O)CCCC)c1ccccc1
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/h5-13,21,28,30H,3-4,14-18H2,1-2H3/b29-25-/t21-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.576 g/mol  logS: -5.72468  SlogP: 5.98199  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109808  Sterimol/B1: 2.36029  Sterimol/B2: 4.82492  Sterimol/B3: 5.39554
  Sterimol/B4: 7.6843  Sterimol/L: 19.3842 
 
 Surface and Volume Properties
  Accessible surface: 697.911  Positive charged surface: 450.138  Negative charged surface: 244.997  Volume: 442.625
  Hydrophobic surface: 597.208  Hydrophilic surface: 100.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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