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ASINEX-ZINC04125257

 MMsINC code: MMs00305877
Type: Neutral
Formula: C18H22N3S+
SMILES:   S(CC[NH+]1CCCCC1)c1nc2cc(ccc2cc1C#N)C
InChI:   InChI=1/C18H21N3S/c1-14-5-6-15-12-16(13-19)18(20-17(15)11-14)22-10-9-21-7-3-2-4-8-21/h5-6,11-12H,2-4,7-10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.461 g/mol  logS: -4.75858  SlogP: 2.5758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339842  Sterimol/B1: 1.969  Sterimol/B2: 2.94806  Sterimol/B3: 3.5893
  Sterimol/B4: 10.8043  Sterimol/L: 16.0735 
 
 Surface and Volume Properties
  Accessible surface: 598.326  Positive charged surface: 400.18  Negative charged surface: 192.611  Volume: 321
  Hydrophobic surface: 456.654  Hydrophilic surface: 141.672
 
 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


MMs00305878
ASINEX-ZINC04125257