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ASINEX-ZINC04873204

 MMsINC code: MMs00391093
Type: Tautomer
Formula: C24H32N6
SMILES:   n1nnn(Cc2ccccc2)c1C(N1CCN(CC1)Cc1ccccc1)CC(C)C
InChI:   InChI=1/C24H32N6/c1-20(2)17-23(24-25-26-27-30(24)19-22-11-7-4-8-12-22)29-15-13-28(14-16-29)18-21-9-5-3-6-10-21/h3-12,20,23H,13-19H2,1-2H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.562 g/mol  logS: -4.07469  SlogP: 4.2547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124887  Sterimol/B1: 2.8189  Sterimol/B2: 3.81539  Sterimol/B3: 6.16275
  Sterimol/B4: 6.26472  Sterimol/L: 18.5921 
 
 Surface and Volume Properties
  Accessible surface: 680.017  Positive charged surface: 435.643  Negative charged surface: 216.818  Volume: 415.625
  Hydrophobic surface: 604.036  Hydrophilic surface: 75.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00391092
ASINEX-ZINC04873204