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PUBCHEM-ZINC03911081

 MMsINC code: MMs03084258
Type: Neutral
Formula: C18H17N3O5
SMILES:   O1c2c(C=C(C(=O)NC=3C=CC4OCOC4C=3)C1=N)c(cnc2C)CO
InChI:   InChI=1/C18H17N3O5/c1-9-16-12(10(7-22)6-20-9)5-13(17(19)26-16)18(23)21-11-2-3-14-15(4-11)25-8-24-14/h2-6,14-15,19,22H,7-8H2,1H3,(H,21,23)/b19-17-/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.35 g/mol  logS: -3.34584  SlogP: 1.21319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486757  Sterimol/B1: 2.08614  Sterimol/B2: 3.80329  Sterimol/B3: 4.12502
  Sterimol/B4: 8.59952  Sterimol/L: 16.5602 
 
 Surface and Volume Properties
  Accessible surface: 592.025  Positive charged surface: 420.646  Negative charged surface: 171.379  Volume: 316.25
  Hydrophobic surface: 348.126  Hydrophilic surface: 243.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.