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CHEMBRIDGE-ZINC01064326

 MMsINC code: MMs00656592
Type: Neutral
Formula: C18H17N3O3
SMILES:   o1nc(nc1-c1ccccc1C(=O)NCC)-c1ccc(OC)cc1
InChI:   InChI=1/C18H17N3O3/c1-3-19-17(22)14-6-4-5-7-15(14)18-20-16(21-24-18)12-8-10-13(23-2)11-9-12/h4-11H,3H2,1-2H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.352 g/mol  logS: -6.56129  SlogP: 3.1619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145033  Sterimol/B1: 2.51891  Sterimol/B2: 2.53351  Sterimol/B3: 3.97991
  Sterimol/B4: 9.20406  Sterimol/L: 18.236 
 
 Surface and Volume Properties
  Accessible surface: 587.721  Positive charged surface: 380.644  Negative charged surface: 207.077  Volume: 304.625
  Hydrophobic surface: 476.442  Hydrophilic surface: 111.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.