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CHEMDIV-ZINC04733469

 MMsINC code: MMs00945785
Type: Neutral
Formula: C22H23N4S+
SMILES:   S(C)c1ccc(cc1)-c1[nH+]c2n(C=CN=C2)c1Nc1c(cccc1C)CC
InChI:   InChI=1/C22H22N4S/c1-4-16-7-5-6-15(2)20(16)25-22-21(17-8-10-18(27-3)11-9-17)24-19-14-23-12-13-26(19)22/h5-14,25H,4H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.52 g/mol  logS: -6.1639  SlogP: 5.16619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181917  Sterimol/B1: 2.40316  Sterimol/B2: 2.44985  Sterimol/B3: 6.66246
  Sterimol/B4: 10.3585  Sterimol/L: 15.1188 
 
 Surface and Volume Properties
  Accessible surface: 644.886  Positive charged surface: 414.25  Negative charged surface: 230.636  Volume: 377.75
  Hydrophobic surface: 494.569  Hydrophilic surface: 150.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00945786
CHEMDIV-ZINC04733469