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ENAMINE-ZINC05446855

 MMsINC code: MMs01614954
Type: Neutral
Formula: C21H23N6+
SMILES:   [NH+]=1CCCCCC=1N\N=C\c1cn(nc1-c1cccnc1)-c1ccccc1
InChI:   InChI=1/C21H22N6/c1-3-9-19(10-4-1)27-16-18(21(26-27)17-8-7-12-22-14-17)15-24-25-20-11-5-2-6-13-23-20/h1,3-4,7-10,12,14-16H,2,5-6,11,13H2,(H,23,25)/p+1/b24-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.457 g/mol  logS: -3.76765  SlogP: 1.9109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310364  Sterimol/B1: 2.99745  Sterimol/B2: 3.55825  Sterimol/B3: 3.78305
  Sterimol/B4: 6.79123  Sterimol/L: 18.8069 
 
 Surface and Volume Properties
  Accessible surface: 632.616  Positive charged surface: 431.069  Negative charged surface: 201.547  Volume: 364.125
  Hydrophobic surface: 543.488  Hydrophilic surface: 89.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01614955
ENAMINE-ZINC05446855