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ASINEX-ZINC04968310

 MMsINC code: MMs00417227
Type: Neutral
Formula: C26H31N6+
SMILES:   [NH+]1(CCC(CC1)Cc1ccccc1)C(c1ccc(cc1)C#N)c1nnnn1C1CCCC1
InChI:   InChI=1/C26H30N6/c27-19-22-10-12-23(13-11-22)25(26-28-29-30-32(26)24-8-4-5-9-24)31-16-14-21(15-17-31)18-20-6-2-1-3-7-20/h1-3,6-7,10-13,21,24-25H,4-5,8-9,14-18H2/p+1/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.576 g/mol  logS: -4.75463  SlogP: 3.47785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786955  Sterimol/B1: 3.44882  Sterimol/B2: 3.82187  Sterimol/B3: 5.22674
  Sterimol/B4: 9.77023  Sterimol/L: 18.3197 
 
 Surface and Volume Properties
  Accessible surface: 735.403  Positive charged surface: 468.1  Negative charged surface: 233.724  Volume: 442.375
  Hydrophobic surface: 620.889  Hydrophilic surface: 114.514
 
 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


MMs00417228
ASINEX-ZINC04968310