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CHEMBRIDGE-ZINC04702286

 MMsINC code: MMs00778558
Type: Neutral
Formula: C18H23N4S+
SMILES:   S=C(Nc1cc(C)c(cc1)C)N1CCN(CC1)c1[nH+]cccc1
InChI:   InChI=1/C18H22N4S/c1-14-6-7-16(13-15(14)2)20-18(23)22-11-9-21(10-12-22)17-5-3-4-8-19-17/h3-8,13H,9-12H2,1-2H3,(H,20,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.476 g/mol  logS: -4.62294  SlogP: 2.63654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713442  Sterimol/B1: 2.77065  Sterimol/B2: 2.92481  Sterimol/B3: 4.46802
  Sterimol/B4: 8.88107  Sterimol/L: 16.9027 
 
 Surface and Volume Properties
  Accessible surface: 598.738  Positive charged surface: 393.694  Negative charged surface: 205.045  Volume: 332.625
  Hydrophobic surface: 463.071  Hydrophilic surface: 135.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00778559
CHEMBRIDGE-ZINC04702286