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ASINEX-ZINC00842898

 MMsINC code: MMs00188746
Type: Neutral
Formula: C24H24N4+2
SMILES:   [nH+]1c2c([nH]c1Cc1cc(C)c(cc1C)Cc1[nH+]c3c([nH]1)cccc3)cccc2
InChI:   InChI=1/C24H22N4/c1-15-11-18(14-24-27-21-9-5-6-10-22(21)28-24)16(2)12-17(15)13-23-25-19-7-3-4-8-20(19)26-23/h3-12H,13-14H2,1-2H3,(H,25,26)(H,27,28)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.484 g/mol  logS: -6.39284  SlogP: 4.07578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101087  Sterimol/B1: 2.34395  Sterimol/B2: 2.45924  Sterimol/B3: 7.3073
  Sterimol/B4: 8.27512  Sterimol/L: 17.3593 
 
 Surface and Volume Properties
  Accessible surface: 667.25  Positive charged surface: 440.901  Negative charged surface: 226.349  Volume: 381.125
  Hydrophobic surface: 564.383  Hydrophilic surface: 102.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  Chiral centers: 0
 
 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


MMs00188747
ASINEX-ZINC00842898