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ASINEX-ZINC04968303

 MMsINC code: MMs00417216
Type: Neutral
Formula: C25H31N6+
SMILES:   [NH+]1(CCC(CC1)Cc1ccccc1)C(c1cc(ccc1)C#N)c1nnnn1C(C)(C)C
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/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.565 g/mol  logS: -4.78034  SlogP: 3.33375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121378  Sterimol/B1: 4.14053  Sterimol/B2: 4.5428  Sterimol/B3: 5.81967
  Sterimol/B4: 7.55341  Sterimol/L: 16.0964 
 
 Surface and Volume Properties
  Accessible surface: 704.88  Positive charged surface: 427.337  Negative charged surface: 244.055  Volume: 436.5
  Hydrophobic surface: 553.958  Hydrophilic surface: 150.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs00417217
ASINEX-ZINC04968303