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IBS-ZINC05575346

 MMsINC code: MMs01956638
Type: Neutral
Formula: C21H21N3O4
SMILES:   o1cccc1CNc1nc2CC(CC(=O)c2cn1)c1ccc(OC)cc1OC
InChI:   InChI=1/C21H21N3O4/c1-26-14-5-6-16(20(10-14)27-2)13-8-18-17(19(25)9-13)12-23-21(24-18)22-11-15-4-3-7-28-15/h3-7,10,12-13H,8-9,11H2,1-2H3,(H,22,23,24)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -4.53372  SlogP: 3.87797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950429  Sterimol/B1: 2.28006  Sterimol/B2: 3.13432  Sterimol/B3: 5.99636
  Sterimol/B4: 8.00274  Sterimol/L: 19.6717 
 
 Surface and Volume Properties
  Accessible surface: 672.508  Positive charged surface: 470.923  Negative charged surface: 201.585  Volume: 355.25
  Hydrophobic surface: 548.856  Hydrophilic surface: 123.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.