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IFLAB-ZINC02966164

 MMsINC code: MMs02003961
Type: Neutral
Formula: C21H23N2O3+
SMILES:   O1CCOc2c1cc(cc2)C1(O)N2C(=[N+](C1)c1ccccc1)CCCC2
InChI:   InChI=1/C21H23N2O3/c24-21(16-9-10-18-19(14-16)26-13-12-25-18)15-22(17-6-2-1-3-7-17)20-8-4-5-11-23(20)21/h1-3,6-7,9-10,14,24H,4-5,8,11-13,15H2/q+1/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=107.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.426 g/mol  logS: -3.89943  SlogP: 3.1566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1656  Sterimol/B1: 2.19295  Sterimol/B2: 3.64821  Sterimol/B3: 4.96153
  Sterimol/B4: 9.07309  Sterimol/L: 15.3588 
 
 Surface and Volume Properties
  Accessible surface: 588.844  Positive charged surface: 424.867  Negative charged surface: 163.977  Volume: 340.25
  Hydrophobic surface: 524.118  Hydrophilic surface: 64.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.