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NCID-ZINC01705063

 MMsINC code: MMs02333704
Type: Ionized
Formula: C21H29N3S+2
SMILES:   S1c2c(N(c3c1cccc3)CCC[NH+]1CC[N+](CC1)(C)C)cccc2
InChI:   InChI=1/C21H28N3S/c1-24(2)16-14-22(15-17-24)12-7-13-23-18-8-3-5-10-20(18)25-21-11-6-4-9-19(21)23/h3-6,8-11H,7,12-17H2,1-2H3/q+1/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.55 g/mol  logS: -3.73182  SlogP: 2.6543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825935  Sterimol/B1: 2.15027  Sterimol/B2: 5.19701  Sterimol/B3: 5.72491
  Sterimol/B4: 6.78069  Sterimol/L: 16.096 
 
 Surface and Volume Properties
  Accessible surface: 632.175  Positive charged surface: 464.085  Negative charged surface: 168.09  Volume: 375.125
  Hydrophobic surface: 523.857  Hydrophilic surface: 108.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs02333703
NCID-ZINC01705063