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ASINEX-ZINC04847816

 MMsINC code: MMs00378008
Type: Neutral
Formula: C23H28N5+
SMILES:   [NH+]1(CCc2c(C1)cccc2)C(c1ccc(cc1)C)c1nnnn1C1CCCC1
InChI:   InChI=1/C23H27N5/c1-17-10-12-19(13-11-17)22(23-24-25-26-28(23)21-8-4-5-9-21)27-15-14-18-6-2-3-7-20(18)16-27/h2-3,6-7,10-13,21-22H,4-5,8-9,14-16H2,1H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.512 g/mol  logS: -4.05786  SlogP: 3.28459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849005  Sterimol/B1: 2.16077  Sterimol/B2: 3.74134  Sterimol/B3: 4.32648
  Sterimol/B4: 10.4643  Sterimol/L: 16.6682 
 
 Surface and Volume Properties
  Accessible surface: 650.554  Positive charged surface: 418.052  Negative charged surface: 198.568  Volume: 387.75
  Hydrophobic surface: 618.077  Hydrophilic surface: 32.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00378009
ASINEX-ZINC04847816