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COMGENEX-ZINC00319835

 MMsINC code: MMs01121657
Type: Neutral
Formula: C18H22N3S+
SMILES:   s1ccc(C)c1-c1[nH+]c2n(C=CC=C2)c1NC1CCCCC1
InChI:   InChI=1/C18H21N3S/c1-13-10-12-22-17(13)16-18(19-14-7-3-2-4-8-14)21-11-6-5-9-15(21)20-16/h5-6,9-12,14,19H,2-4,7-8H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.461 g/mol  logS: -4.34839  SlogP: 4.58122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119929  Sterimol/B1: 2.28199  Sterimol/B2: 4.70408  Sterimol/B3: 5.49777
  Sterimol/B4: 8.08772  Sterimol/L: 13.4057 
 
 Surface and Volume Properties
  Accessible surface: 557.254  Positive charged surface: 370.252  Negative charged surface: 187.002  Volume: 316
  Hydrophobic surface: 513.594  Hydrophilic surface: 43.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs01121658
COMGENEX-ZINC00319835