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IBS-ZINC01324022

 MMsINC code: MMs01767435
Type: Neutral
Formula: C22H23N3O4
SMILES:   O1CCOc2c1cc(cc2)-c1cnc(nc1-c1cc(CCC)c(OC)cc1O)N
InChI:   InChI=1/C22H23N3O4/c1-3-4-14-9-15(17(26)11-19(14)27-2)21-16(12-24-22(23)25-21)13-5-6-18-20(10-13)29-8-7-28-18/h5-6,9-12,26H,3-4,7-8H2,1-2H3,(H2,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -6.56086  SlogP: 3.83067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253074  Sterimol/B1: 2.29312  Sterimol/B2: 2.39456  Sterimol/B3: 7.05573
  Sterimol/B4: 11.8181  Sterimol/L: 13.9444 
 
 Surface and Volume Properties
  Accessible surface: 648.975  Positive charged surface: 502.242  Negative charged surface: 142.121  Volume: 373.375
  Hydrophobic surface: 458.548  Hydrophilic surface: 190.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.