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IFLAB-ZINC02974519

 MMsINC code: MMs02004218
Type: Neutral
Formula: C20H25N2OS+
SMILES:   s1cccc1C1(O)N2C(=[N+](C1)c1cccc(C)c1C)CCCCC2
InChI:   InChI=1/C20H25N2OS/c1-15-8-6-9-17(16(15)2)21-14-20(23,18-10-7-13-24-18)22-12-5-3-4-11-19(21)22/h6-10,13,23H,3-5,11-12,14H2,1-2H3/q+1/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=118.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.499 g/mol  logS: -4.29266  SlogP: 4.45384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.281319  Sterimol/B1: 2.71618  Sterimol/B2: 3.63167  Sterimol/B3: 5.99938
  Sterimol/B4: 6.71956  Sterimol/L: 13.6625 
 
 Surface and Volume Properties
  Accessible surface: 554.638  Positive charged surface: 352.429  Negative charged surface: 202.208  Volume: 340.125
  Hydrophobic surface: 507.512  Hydrophilic surface: 47.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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.