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ASINEX-ZINC04968303

 MMsINC code: MMs00417217
Type: Tautomer
Formula: C25H30N6
SMILES:   n1nnn(C(C)(C)C)c1C(N1CCC(CC1)Cc1ccccc1)c1cc(ccc1)C#N
InChI:   InChI=1/C25H30N6/c1-25(2,3)31-24(27-28-29-31)23(22-11-7-10-21(17-22)18-26)30-14-12-20(13-15-30)16-19-8-5-4-6-9-19/h4-11,17,20,23H,12-16H2,1-3H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.557 g/mol  logS: -4.80473  SlogP: 4.75085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145586  Sterimol/B1: 4.48418  Sterimol/B2: 4.58688  Sterimol/B3: 4.74201
  Sterimol/B4: 7.05677  Sterimol/L: 17.233 
 
 Surface and Volume Properties
  Accessible surface: 692.376  Positive charged surface: 408.712  Negative charged surface: 249.926  Volume: 422.25
  Hydrophobic surface: 545.636  Hydrophilic surface: 146.74
 
 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:


MMs00417216
ASINEX-ZINC04968303