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ASINEX-ZINC01331018

 MMsINC code: MMs00237516
Type: Ionized
Formula: C22H28N5O+
SMILES:   Oc1ccc(cc1)C([NH+]1CCc2c(C1)cccc2)c1nnnn1C(CC)(C)C
InChI:   InChI=1/C22H27N5O/c1-4-22(2,3)27-21(23-24-25-27)20(17-9-11-19(28)12-10-17)26-14-13-16-7-5-6-8-18(16)15-26/h5-12,20,28H,4,13-15H2,1-3H3/p+1/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=64.5644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.5 g/mol  logS: -3.44947  SlogP: 2.92777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121712  Sterimol/B1: 2.45781  Sterimol/B2: 3.01044  Sterimol/B3: 5.37158
  Sterimol/B4: 10.5014  Sterimol/L: 16.0523 
 
 Surface and Volume Properties
  Accessible surface: 637.696  Positive charged surface: 384.904  Negative charged surface: 219.659  Volume: 386.5
  Hydrophobic surface: 515.279  Hydrophilic surface: 122.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00237515
ASINEX-ZINC01331018