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IBS-ZINC04750617

 MMsINC code: MMs01891755
Type: Neutral
Formula: C19H21N2S+
SMILES:   s1c2c([n+](CC)c1\C=C\c1ccc(N(C)C)cc1)cccc2
InChI:   InChI=1/C19H21N2S/c1-4-21-17-7-5-6-8-18(17)22-19(21)14-11-15-9-12-16(13-10-15)20(2)3/h5-14H,4H2,1-3H3/q+1

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Potential Energy
Epot(MMFF94)=100.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.457 g/mol  logS: -4.27333  SlogP: 4.7115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142802  Sterimol/B1: 2.07082  Sterimol/B2: 2.54878  Sterimol/B3: 3.75539
  Sterimol/B4: 7.12337  Sterimol/L: 18.3357 
 
 Surface and Volume Properties
  Accessible surface: 582.039  Positive charged surface: 377.54  Negative charged surface: 204.499  Volume: 320.375
  Hydrophobic surface: 539.583  Hydrophilic surface: 42.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: no related molecules available.