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COMGENEX-ZINC04807404

 MMsINC code: MMs01163572
Type: Ionized
Formula: C18H25N2OS+
SMILES:   s1c(ccc1C)CN(Cc1ccccc1)C(=O)C[NH2+]C(C)C
InChI:   InChI=1/C18H24N2OS/c1-14(2)19-11-18(21)20(12-16-7-5-4-6-8-16)13-17-10-9-15(3)22-17/h4-10,14,19H,11-13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.477 g/mol  logS: -3.70995  SlogP: 3.08992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134872  Sterimol/B1: 2.38681  Sterimol/B2: 2.69777  Sterimol/B3: 4.80195
  Sterimol/B4: 11.2037  Sterimol/L: 13.9102 
 
 Surface and Volume Properties
  Accessible surface: 604.547  Positive charged surface: 383.035  Negative charged surface: 221.511  Volume: 335.25
  Hydrophobic surface: 517.786  Hydrophilic surface: 86.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01163571
COMGENEX-ZINC04807404