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PUBCHEM-ZINC04615035

 MMsINC code: MMs03141851
Type: Neutral
Formula: C18H21N3O4
SMILES:   O(CCCOc1ccc(cc1)\C=N\NC(=O)N)c1cc(OC)ccc1
InChI:   InChI=1/C18H21N3O4/c1-23-16-4-2-5-17(12-16)25-11-3-10-24-15-8-6-14(7-9-15)13-20-21-18(19)22/h2,4-9,12-13H,3,10-11H2,1H3,(H3,19,21,22)/b20-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.383 g/mol  logS: -3.86471  SlogP: 2.5453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00402481  Sterimol/B1: 2.37445  Sterimol/B2: 2.37788  Sterimol/B3: 4.82609
  Sterimol/B4: 5.94908  Sterimol/L: 23.2262 
 
 Surface and Volume Properties
  Accessible surface: 659.996  Positive charged surface: 449.598  Negative charged surface: 210.398  Volume: 331.125
  Hydrophobic surface: 476.115  Hydrophilic surface: 183.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.