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ANALYTICONDISCOVERY-ZINC05433739

 MMsINC code: MMs00037560
Type: Neutral
Formula: C18H19N3O5
SMILES:   O1C2C(OCC2OC)C(Nc2nc(ccn2)-c2cc3OCOc3cc2)C1
InChI:   InChI=1/C18H19N3O5/c1-22-15-8-24-16-12(7-23-17(15)16)21-18-19-5-4-11(20-18)10-2-3-13-14(6-10)26-9-25-13/h2-6,12,15-17H,7-9H2,1H3,(H,19,20,21)/t12-,15+,16+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.366 g/mol  logS: -3.76182  SlogP: 1.4654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296519  Sterimol/B1: 3.33675  Sterimol/B2: 3.86439  Sterimol/B3: 4.52255
  Sterimol/B4: 5.67292  Sterimol/L: 19.2575 
 
 Surface and Volume Properties
  Accessible surface: 611.678  Positive charged surface: 476.083  Negative charged surface: 130.937  Volume: 321.5
  Hydrophobic surface: 480.273  Hydrophilic surface: 131.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.