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COMGENEX-ZINC05097190

 MMsINC code: MMs01174968
Type: Neutral
Formula: C21H24NS+
SMILES:   s1ccc(C)c1C[NH2+]CCC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H23NS/c1-17-13-15-23-21(17)16-22-14-12-20(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,13,15,20,22H,12,14,16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.496 g/mol  logS: -4.74173  SlogP: 4.60852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10741  Sterimol/B1: 2.75899  Sterimol/B2: 4.96033  Sterimol/B3: 5.33408
  Sterimol/B4: 6.05678  Sterimol/L: 16.2735 
 
 Surface and Volume Properties
  Accessible surface: 624.824  Positive charged surface: 365.626  Negative charged surface: 259.198  Volume: 343.5
  Hydrophobic surface: 599.247  Hydrophilic surface: 25.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs01174969
COMGENEX-ZINC05097190