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PUBCHEM-ZINC05976927

 MMsINC code: MMs03472348
Type: Tautomer
Formula: C24H28N2O5
SMILES:   O(CCC(C)C)c1cc(ccc1)C\1N(CCOC)C(=O)C(=O)/C/1=C(\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/h4-8,10-11,15-16,21,27H,9,12-14H2,1-3H3/b22-20+/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -4.3569  SlogP: 3.6701  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0906634  Sterimol/B1: 3.12721  Sterimol/B2: 4.79952  Sterimol/B3: 5.87119
  Sterimol/B4: 8.16176  Sterimol/L: 18.1586 
 
 Surface and Volume Properties
  Accessible surface: 711.211  Positive charged surface: 531.761  Negative charged surface: 179.45  Volume: 412.875
  Hydrophobic surface: 554.132  Hydrophilic surface: 157.079
 
 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:


MMs03472344
PUBCHEM-ZINC05976927