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ASINEX-ZINC00627817

 MMsINC code: MMs00143003
Type: Neutral
Formula: C22H25N3O2
SMILES:   Oc1cc(O)c(cc1C1n2nc(cc2-c2c(N1)c(ccc2)C)C)C(C)(C)C
InChI:   InChI=1/C22H25N3O2/c1-12-7-6-8-14-17-9-13(2)24-25(17)21(23-20(12)14)15-10-16(22(3,4)5)19(27)11-18(15)26/h6-11,21,23,26-27H,1-5H3/t21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.461 g/mol  logS: -5.16013  SlogP: 4.94354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.423762  Sterimol/B1: 2.07423  Sterimol/B2: 5.01939  Sterimol/B3: 5.34251
  Sterimol/B4: 10.1723  Sterimol/L: 11.7029 
 
 Surface and Volume Properties
  Accessible surface: 586.552  Positive charged surface: 375.089  Negative charged surface: 211.463  Volume: 359.75
  Hydrophobic surface: 435.865  Hydrophilic surface: 150.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.