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PUBCHEM-ZINC06043673

 MMsINC code: MMs03510122
Type: Neutral
Formula: C19H22N2O4
SMILES:   O(C)c1c(cccc1OC)C(N1CCCC1C(O)=O)c1ncccc1
InChI:   InChI=1/C19H22N2O4/c1-24-16-10-5-7-13(18(16)25-2)17(14-8-3-4-11-20-14)21-12-6-9-15(21)19(22)23/h3-5,7-8,10-11,15,17H,6,9,12H2,1-2H3,(H,22,23)/t15-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.395 g/mol  logS: -2.56799  SlogP: 2.8327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247498  Sterimol/B1: 4.80925  Sterimol/B2: 5.0778  Sterimol/B3: 5.46648
  Sterimol/B4: 6.45082  Sterimol/L: 13.41 
 
 Surface and Volume Properties
  Accessible surface: 566.758  Positive charged surface: 434.818  Negative charged surface: 131.94  Volume: 326.375
  Hydrophobic surface: 497.348  Hydrophilic surface: 69.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03510123
PUBCHEM-ZINC06043673