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IBS-ZINC05575351

 MMsINC code: MMs01956639
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0683 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: 0.0928017  Sterimol/B1: 2.27279  Sterimol/B2: 3.23483  Sterimol/B3: 5.77224
  Sterimol/B4: 8.01116  Sterimol/L: 19.7081 
 
 Surface and Volume Properties
  Accessible surface: 671.519  Positive charged surface: 471.618  Negative charged surface: 199.901  Volume: 356.125
  Hydrophobic surface: 547.672  Hydrophilic surface: 123.847
 
 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.