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PUBCHEM-ZINC03604226

 MMsINC code: MMs03019942
Type: Ionized
Formula: C23H28N3O+
SMILES:   OC1(c2c(n(nc2-c2ccccc2)CC)-c2c1cccc2)CCC[NH+](C)C
InChI:   InChI=1/C23H27N3O/c1-4-26-22-18-13-8-9-14-19(18)23(27,15-10-16-25(2)3)20(22)21(24-26)17-11-6-5-7-12-17/h5-9,11-14,27H,4,10,15-16H2,1-3H3/p+1/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=83.6373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.497 g/mol  logS: -5.00296  SlogP: 3.2889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890246  Sterimol/B1: 3.31779  Sterimol/B2: 3.89534  Sterimol/B3: 6.20569
  Sterimol/B4: 8.38186  Sterimol/L: 16.5365 
 
 Surface and Volume Properties
  Accessible surface: 660.881  Positive charged surface: 480.071  Negative charged surface: 180.81  Volume: 380.625
  Hydrophobic surface: 539.058  Hydrophilic surface: 121.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs03019941
PUBCHEM-ZINC03604226