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CHEMSTAR-ZINC04545181

 MMsINC code: MMs01116595
Type: Neutral
Formula: C18H21N3O4
SMILES:   O(CCCOc1cc(OC)ccc1)c1cc(ccc1)\C=N\NC(=O)N
InChI:   InChI=1/C18H21N3O4/c1-23-15-6-3-8-17(12-15)25-10-4-9-24-16-7-2-5-14(11-16)13-20-21-18(19)22/h2-3,5-8,11-13H,4,9-10H2,1H3,(H3,19,21,22)/b20-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5308 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: 0.00356673  Sterimol/B1: 2.37477  Sterimol/B2: 2.38016  Sterimol/B3: 3.14809
  Sterimol/B4: 4.9568  Sterimol/L: 24.2944 
 
 Surface and Volume Properties
  Accessible surface: 655.533  Positive charged surface: 442.666  Negative charged surface: 212.868  Volume: 332
  Hydrophobic surface: 471.981  Hydrophilic surface: 183.552
 
 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.