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ANALYTICONDISCOVERY-ZINC04236517

 MMsINC code: MMs00032398
Type: Neutral
Formula: C19H24N2O5
SMILES:   O1C2C(OCC2OC(=O)Nc2ccc(cc2)C(=O)C)C(NCC2CC2)C1
InChI:   InChI=1/C19H24N2O5/c1-11(22)13-4-6-14(7-5-13)21-19(23)26-16-10-25-17-15(9-24-18(16)17)20-8-12-2-3-12/h4-7,12,15-18,20H,2-3,8-10H2,1H3,(H,21,23)/t15-,16+,17+,18+/m0/s1

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Potential Energy
Epot(MMFF94)=110.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.41 g/mol  logS: -2.95467  SlogP: 1.9721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189319  Sterimol/B1: 3.1597  Sterimol/B2: 3.28636  Sterimol/B3: 3.72002
  Sterimol/B4: 5.39782  Sterimol/L: 22.7432 
 
 Surface and Volume Properties
  Accessible surface: 662.757  Positive charged surface: 459.955  Negative charged surface: 202.802  Volume: 341
  Hydrophobic surface: 480.507  Hydrophilic surface: 182.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00032399
ANALYTICONDISCOVERY-ZINC04236517