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ASINEX-ZINC04385394

 MMsINC code: MMs00330114
Type: Neutral
Formula: C21H25N3O3
SMILES:   O(CC(O)Cn1c2c(nc1C(C)C)cccc2)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C21H25N3O3/c1-14(2)21-23-19-6-4-5-7-20(19)24(21)12-17(26)13-27-18-10-8-16(9-11-18)22-15(3)25/h4-11,14,17,26H,12-13H2,1-3H3,(H,22,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.449 g/mol  logS: -3.94605  SlogP: 3.8244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460476  Sterimol/B1: 2.51247  Sterimol/B2: 2.72752  Sterimol/B3: 4.94405
  Sterimol/B4: 9.23021  Sterimol/L: 19.9087 
 
 Surface and Volume Properties
  Accessible surface: 670.453  Positive charged surface: 418.076  Negative charged surface: 252.377  Volume: 363.75
  Hydrophobic surface: 526.409  Hydrophilic surface: 144.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.