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ASINEX-ZINC04937211

 MMsINC code: MMs00405864
Type: Ionized
Formula: C18H23N4S+
SMILES:   s1cccc1CNc1nc2c(n1CC[NH+]1CCCC1)cccc2
InChI:   InChI=1/C18H22N4S/c1-2-8-17-16(7-1)20-18(19-14-15-6-5-13-23-15)22(17)12-11-21-9-3-4-10-21/h1-2,5-8,13H,3-4,9-12,14H2,(H,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.476 g/mol  logS: -4.09724  SlogP: 2.9214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895002  Sterimol/B1: 3.25242  Sterimol/B2: 4.02277  Sterimol/B3: 4.72895
  Sterimol/B4: 7.78077  Sterimol/L: 14.9233 
 
 Surface and Volume Properties
  Accessible surface: 609.18  Positive charged surface: 397.206  Negative charged surface: 211.974  Volume: 331
  Hydrophobic surface: 546.626  Hydrophilic surface: 62.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00405862
ASINEX-ZINC04937211