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ASINEX-ZINC00865561

 MMsINC code: MMs00199452
Type: Neutral
Formula: C24H24N4+2
SMILES:   [nH+]1c2c([nH]c1C(Cc1ccc(cc1)C)Cc1[nH+]c3c([nH]1)cccc3)cccc2
InChI:   InChI=1/C24H22N4/c1-16-10-12-17(13-11-16)14-18(24-27-21-8-4-5-9-22(21)28-24)15-23-25-19-6-2-3-7-20(19)26-23/h2-13,18H,14-15H2,1H3,(H,25,26)(H,27,28)/p+2/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.484 g/mol  logS: -5.88139  SlogP: 4.15476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156628  Sterimol/B1: 2.51809  Sterimol/B2: 3.90523  Sterimol/B3: 5.7495
  Sterimol/B4: 8.18238  Sterimol/L: 17.0371 
 
 Surface and Volume Properties
  Accessible surface: 666.95  Positive charged surface: 427.095  Negative charged surface: 239.856  Volume: 379.625
  Hydrophobic surface: 581.528  Hydrophilic surface: 85.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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


MMs00199453
ASINEX-ZINC00865561