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ASINEX-ZINC04639096

 MMsINC code: MMs00357331
Type: Neutral
Formula: C20H23N3O2
SMILES:   OC(=O)CN1c2c(N(Cc3ccc(cc3)C(C)(C)C)C1=N)cccc2
InChI:   InChI=1/C20H23N3O2/c1-20(2,3)15-10-8-14(9-11-15)12-22-16-6-4-5-7-17(16)23(19(22)21)13-18(24)25/h4-11,21H,12-13H2,1-3H3,(H,24,25)/b21-19+

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Potential Energy
Epot(MMFF94)=89.3566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.423 g/mol  logS: -5.37865  SlogP: 4.09647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107929  Sterimol/B1: 3.47444  Sterimol/B2: 3.86023  Sterimol/B3: 4.33694
  Sterimol/B4: 6.84894  Sterimol/L: 16.425 
 
 Surface and Volume Properties
  Accessible surface: 593.229  Positive charged surface: 367.082  Negative charged surface: 226.147  Volume: 338.125
  Hydrophobic surface: 394.642  Hydrophilic surface: 198.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00357332
ASINEX-ZINC04639096