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IBS-ZINC02150446

 MMsINC code: MMs01795797
Type: Neutral
Formula: C19H24N2O5
SMILES:   O1C(N2C(CCC2=O)C(=O)NCCCOC(C)C)c2c(cccc2)C1=O
InChI:   InChI=1/C19H24N2O5/c1-12(2)25-11-5-10-20-17(23)15-8-9-16(22)21(15)18-13-6-3-4-7-14(13)19(24)26-18/h3-4,6-7,12,15,18H,5,8-11H2,1-2H3,(H,20,23)/t15-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.41 g/mol  logS: -3.24025  SlogP: 1.8734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493709  Sterimol/B1: 4.17918  Sterimol/B2: 4.28713  Sterimol/B3: 4.48045
  Sterimol/B4: 4.72046  Sterimol/L: 20.5488 
 
 Surface and Volume Properties
  Accessible surface: 648.857  Positive charged surface: 425.466  Negative charged surface: 223.391  Volume: 345.125
  Hydrophobic surface: 478.907  Hydrophilic surface: 169.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.