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ASINEX-ZINC04847426

 MMsINC code: MMs00377335
Type: Neutral
Formula: C22H30N6O3
SMILES:   O1CCCC1CN(CC1=Cc2cc(ccc2NC1=O)CC)Cc1nnnn1CCOC
InChI:   InChI=1/C22H30N6O3/c1-3-16-6-7-20-17(11-16)12-18(22(29)23-20)13-27(14-19-5-4-9-31-19)15-21-24-25-26-28(21)8-10-30-2/h6-7,11-12,19H,3-5,8-10,13-15H2,1-2H3,(H,23,29)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=99.8854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.521 g/mol  logS: -3.39378  SlogP: 2.43137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075939  Sterimol/B1: 2.79266  Sterimol/B2: 4.69163  Sterimol/B3: 5.74533
  Sterimol/B4: 6.16987  Sterimol/L: 17.0499 
 
 Surface and Volume Properties
  Accessible surface: 671.6  Positive charged surface: 487.174  Negative charged surface: 150.959  Volume: 409.875
  Hydrophobic surface: 555.465  Hydrophilic surface: 116.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules


MMs00377336
ASINEX-ZINC04847426