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ASINEX-ZINC00753703

 MMsINC code: MMs00156846
Type: Neutral
Formula: C20H23N6S+
SMILES:   s1cc(nc1Nc1ccc(N(CC)CC)cc1)-c1n2C=CC=Nc2[nH+]c1C
InChI:   InChI=1/C20H22N6S/c1-4-25(5-2)16-9-7-15(8-10-16)23-20-24-17(13-27-20)18-14(3)22-19-21-11-6-12-26(18)19/h6-13H,4-5H2,1-3H3,(H,23,24)/p+1

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Potential Energy
Epot(MMFF94)=38.8367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.512 g/mol  logS: -5.3896  SlogP: 4.51052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433266  Sterimol/B1: 2.10994  Sterimol/B2: 2.70312  Sterimol/B3: 4.45392
  Sterimol/B4: 7.12853  Sterimol/L: 19.8918 
 
 Surface and Volume Properties
  Accessible surface: 664.187  Positive charged surface: 460.094  Negative charged surface: 204.093  Volume: 372.125
  Hydrophobic surface: 472.349  Hydrophilic surface: 191.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00156847
ASINEX-ZINC00753703