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ASINEX-ZINC04984185

 MMsINC code: MMs00422101
Type: Neutral
Formula: C17H24N3S+
SMILES:   S(CCC[NH2+]Cc1ccc(cc1)C(C)C)c1ncccn1
InChI:   InChI=1/C17H23N3S/c1-14(2)16-7-5-15(6-8-16)13-18-9-4-12-21-17-19-10-3-11-20-17/h3,5-8,10-11,14,18H,4,9,12-13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.466 g/mol  logS: -5.12746  SlogP: 3.1122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285018  Sterimol/B1: 3.19817  Sterimol/B2: 3.32765  Sterimol/B3: 4.22674
  Sterimol/B4: 4.44613  Sterimol/L: 21.4308 
 
 Surface and Volume Properties
  Accessible surface: 623.059  Positive charged surface: 451.746  Negative charged surface: 171.313  Volume: 320.5
  Hydrophobic surface: 486.629  Hydrophilic surface: 136.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs00422102
ASINEX-ZINC04984185