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NCID-ZINC01641845

 MMsINC code: MMs02283884
Type: Neutral
Formula: C23H30N3O2S+
SMILES:   s1cccc1C(=O)CCCN1CCC2(N(C[N+](C)(C)C2=O)c2ccccc2)CC1
InChI:   InChI=1/C23H30N3O2S/c1-26(2)18-25(19-8-4-3-5-9-19)23(22(26)28)12-15-24(16-13-23)14-6-10-20(27)21-11-7-17-29-21/h3-5,7-9,11,17H,6,10,12-16,18H2,1-2H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.578 g/mol  logS: -3.54271  SlogP: 3.6263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771386  Sterimol/B1: 2.24383  Sterimol/B2: 2.6997  Sterimol/B3: 6.05648
  Sterimol/B4: 9.2536  Sterimol/L: 18.5077 
 
 Surface and Volume Properties
  Accessible surface: 675.056  Positive charged surface: 448.543  Negative charged surface: 226.512  Volume: 403.625
  Hydrophobic surface: 588.584  Hydrophilic surface: 86.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02283885
NCID-ZINC01641845