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ANALYTICONDISCOVERY-ZINC04235593

 MMsINC code: MMs00031477
Type: Neutral
Formula: C19H25N3O7
SMILES:   O1C2C(OCC2OC(=O)Nc2ccc(OC)cc2)C(NC(=O)N2CCOCC2)C1
InChI:   InChI=1/C19H25N3O7/c1-25-13-4-2-12(3-5-13)20-19(24)29-15-11-28-16-14(10-27-17(15)16)21-18(23)22-6-8-26-9-7-22/h2-5,14-17H,6-11H2,1H3,(H,20,24)(H,21,23)/t14-,15+,16+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.423 g/mol  logS: -2.49641  SlogP: 0.8203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210831  Sterimol/B1: 3.38116  Sterimol/B2: 3.41752  Sterimol/B3: 3.50764
  Sterimol/B4: 4.72885  Sterimol/L: 23.5019 
 
 Surface and Volume Properties
  Accessible surface: 693.094  Positive charged surface: 547.152  Negative charged surface: 145.942  Volume: 364.625
  Hydrophobic surface: 554.773  Hydrophilic surface: 138.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: no related molecules available.