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FDA-ZINC02510048

 MMsINC code: MMs01725816
Type: Ionized
Formula: C14H20N3S+
SMILES:   s1cccc1CN(CC[NH+](C)C)c1ncccc1
InChI:   InChI=1/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.401 g/mol  logS: -1.81348  SlogP: 1.5606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958042  Sterimol/B1: 2.75114  Sterimol/B2: 3.82849  Sterimol/B3: 4.54217
  Sterimol/B4: 7.94537  Sterimol/L: 13.2882 
 
 Surface and Volume Properties
  Accessible surface: 517.051  Positive charged surface: 362.498  Negative charged surface: 154.553  Volume: 276.75
  Hydrophobic surface: 445.667  Hydrophilic surface: 71.384
 
 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:


MMs01725814
FDA-ZINC02510048