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PUBCHEM-ZINC02021392

MMsINC code: MMs02856647

Type: Neutral
Formula: C18H24N2O5
SMILES:   OC(=O)C(NC(C(=O)C1N(CCC1)C(O)=O)C)CCc1ccccc1
InChI:   InChI=1/C18H24N2O5/c1-12(16(21)15-8-5-11-20(15)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.6003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.399 g/mol  logS: -2.32647  SlogP: 1.76197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119397  Sterimol/B1: 3.64747  Sterimol/B2: 4.0941  Sterimol/B3: 4.35406
  Sterimol/B4: 7.12563  Sterimol/L: 15.9822 
 
 Surface and Volume Properties
  Accessible surface: 608.714  Positive charged surface: 392.462  Negative charged surface: 216.252  Volume: 331.25
  Hydrophobic surface: 406.979  Hydrophilic surface: 201.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02856648
PUBCHEM-ZINC02021392