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NCID-ZINC05890954

 MMsINC code: MMs02510653
Type: Tautomer
Formula: C27H29N3O4
SMILES:   Oc1cc2c(cc1C(=O)NN\C(=C\C(=O)CCC(=O)Nc1cc(C)c(cc1)C)\CC)cccc
2
InChI:   InChI=1/C27H29N3O4/c1-4-21(16-23(31)11-12-26(33)28-22-10-9-17(2)18(3)13-22)29-30-27(34)24-14-19-7-5-6-8-20(19)15-25(24)32/h5-10,13-16,29,32H,4,11-12H2,1-3H3,(H,28,33)(H,30,34)/b21-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.546 g/mol  logS: -6.56419  SlogP: 4.67854  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.013249  Sterimol/B1: 2.11128  Sterimol/B2: 2.52117  Sterimol/B3: 4.23056
  Sterimol/B4: 12.7156  Sterimol/L: 21.5444 
 
 Surface and Volume Properties
  Accessible surface: 806.514  Positive charged surface: 481.786  Negative charged surface: 313.914  Volume: 449.125
  Hydrophobic surface: 637.252  Hydrophilic surface: 169.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02510652
NCID-ZINC05890954