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PEAKDALE-ZINC01736611

 MMsINC code: MMs02614171
Type: Neutral
Formula: C22H23N6+
SMILES:   [nH+]1ccn(c1)CCCNc1nc(nc(c1)-c1cc(cnc1)-c1ccccc1)C
InChI:   InChI=1/C22H22N6/c1-17-26-21(13-22(27-17)25-8-5-10-28-11-9-23-16-28)20-12-19(14-24-15-20)18-6-3-2-4-7-18/h2-4,6-7,9,11-16H,5,8,10H2,1H3,(H,25,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.468 g/mol  logS: -4.42112  SlogP: 3.89822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329196  Sterimol/B1: 2.20165  Sterimol/B2: 3.6104  Sterimol/B3: 3.85855
  Sterimol/B4: 8.84862  Sterimol/L: 22.1444 
 
 Surface and Volume Properties
  Accessible surface: 715.401  Positive charged surface: 533.877  Negative charged surface: 171.253  Volume: 378.375
  Hydrophobic surface: 521.869  Hydrophilic surface: 193.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02614172
PEAKDALE-ZINC01736611