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PUBCHEM-ZINC02978957

 MMsINC code: MMs02972182
Type: Neutral
Formula: C23H25N3O6
SMILES:   OC(=O)C(NC(=O)/C(/NC(=O)c1ccc(cc1)C)=C/c1cc([N+](=O)[O-])ccc
1)CC(C)C
InChI:   InChI=1/C23H25N3O6/c1-14(2)11-20(23(29)30)25-22(28)19(13-16-5-4-6-18(12-16)26(31)32)24-21(27)17-9-7-15(3)8-10-17/h4-10,12-14,20H,11H2,1-3H3,(H,24,27)(H,25,28)(H,29,30)/b19-13+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.468 g/mol  logS: -6.86226  SlogP: 3.28962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751639  Sterimol/B1: 3.91046  Sterimol/B2: 4.94865  Sterimol/B3: 5.55638
  Sterimol/B4: 6.72662  Sterimol/L: 18.2255 
 
 Surface and Volume Properties
  Accessible surface: 685.49  Positive charged surface: 375.703  Negative charged surface: 309.788  Volume: 406.75
  Hydrophobic surface: 450.276  Hydrophilic surface: 235.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs02972183
PUBCHEM-ZINC02978957