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ASINEX-ZINC05027645

 MMsINC code: MMs00439159
Type: Tautomer
Formula: C25H33N6+3
SMILES:   [nH+]1c2cc(ccc2[nH]c1C1CC[NH2+]CC1)Cc1cc2nc([nH]c2cc1)C1CC[N
H2+]CC1
InChI:   InChI=1/C25H30N6/c1-3-20-22(30-24(28-20)18-5-9-26-10-6-18)14-16(1)13-17-2-4-21-23(15-17)31-25(29-21)19-7-11-27-12-8-19/h1-4,14-15,18-19,26-27H,5-13H2,(H,28,30)(H,29,31)/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.581 g/mol  logS: -4.38895  SlogP: 1.33067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513527  Sterimol/B1: 2.88294  Sterimol/B2: 2.93623  Sterimol/B3: 6.2864
  Sterimol/B4: 8.92105  Sterimol/L: 21.0309 
 
 Surface and Volume Properties
  Accessible surface: 758.256  Positive charged surface: 619.75  Negative charged surface: 138.507  Volume: 429.125
  Hydrophobic surface: 544.169  Hydrophilic surface: 214.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00439158
ASINEX-ZINC05027645