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ASINEX-ZINC05023084

 MMsINC code: MMs00438253
Type: Neutral
Formula: C23H23N3O4
SMILES:   o1c2ncnc(NCCCO)c2c(c1-c1ccc(OC)cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C23H23N3O4/c1-28-17-8-4-15(5-9-17)19-20-22(24-12-3-13-27)25-14-26-23(20)30-21(19)16-6-10-18(29-2)11-7-16/h4-11,14,27H,3,12-13H2,1-2H3,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.454 g/mol  logS: -7.52684  SlogP: 4.3683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533502  Sterimol/B1: 2.53478  Sterimol/B2: 2.97  Sterimol/B3: 4.32251
  Sterimol/B4: 11.8537  Sterimol/L: 18.4344 
 
 Surface and Volume Properties
  Accessible surface: 679.39  Positive charged surface: 520.269  Negative charged surface: 154.307  Volume: 386.125
  Hydrophobic surface: 508.073  Hydrophilic surface: 171.317
 
 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.