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CHEMDIV-ZINC04992326

 MMsINC code: MMs00977381
Type: Neutral
Formula: C22H27N3O2
SMILES:   O(C(=O)CCc1c(c2c(nc1C)n(nc2C)-c1cc(C)c(cc1)C)C)CC
InChI:   InChI=1/C22H27N3O2/c1-7-27-20(26)11-10-19-15(4)21-17(6)24-25(22(21)23-16(19)5)18-9-8-13(2)14(3)12-18/h8-9,12H,7,10-11H2,1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -6.06526  SlogP: 4.45827  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0586282  Sterimol/B1: 2.33667  Sterimol/B2: 3.17176  Sterimol/B3: 5.21813
  Sterimol/B4: 7.58305  Sterimol/L: 20.1357 
 
 Surface and Volume Properties
  Accessible surface: 679.931  Positive charged surface: 433.346  Negative charged surface: 240.895  Volume: 373.25
  Hydrophobic surface: 601.008  Hydrophilic surface: 78.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.