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PUBCHEM-ZINC05976929

 MMsINC code: MMs03472350
Type: Tautomer
Formula: C24H28N2O5
SMILES:   O(CCC(C)C)c1cc(ccc1)C1N(CCOC)C(=O)C(O)=C1C(=O)c1ccncc1
InChI:   InChI=1/C24H28N2O5/c1-16(2)9-13-31-19-6-4-5-18(15-19)21-20(22(27)17-7-10-25-11-8-17)23(28)24(29)26(21)12-14-30-3/h4-8,10-11,15-16,21,28H,9,12-14H2,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -4.3569  SlogP: 3.8267  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13991  Sterimol/B1: 3.32591  Sterimol/B2: 5.54236  Sterimol/B3: 5.95149
  Sterimol/B4: 7.27355  Sterimol/L: 18.3162 
 
 Surface and Volume Properties
  Accessible surface: 734.736  Positive charged surface: 532.445  Negative charged surface: 202.291  Volume: 415.75
  Hydrophobic surface: 569.857  Hydrophilic surface: 164.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03472349
PUBCHEM-ZINC05976929