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ASINEX-ZINC04861802

 MMsINC code: MMs00388465
Type: Neutral
Formula: C16H23N4S+
SMILES:   S=C(NCC)N1CC(CCC1)c1[nH+]c2cc(ccc2[nH]1)C
InChI:   InChI=1/C16H22N4S/c1-3-17-16(21)20-8-4-5-12(10-20)15-18-13-7-6-11(2)9-14(13)19-15/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,17,21)(H,18,19)/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.454 g/mol  logS: -4.23649  SlogP: 2.36422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348153  Sterimol/B1: 2.73639  Sterimol/B2: 3.70775  Sterimol/B3: 3.83688
  Sterimol/B4: 5.79304  Sterimol/L: 18.6088 
 
 Surface and Volume Properties
  Accessible surface: 580.658  Positive charged surface: 413.305  Negative charged surface: 167.354  Volume: 307.375
  Hydrophobic surface: 433.84  Hydrophilic surface: 146.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs00388466
ASINEX-ZINC04861802