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IBS-ZINC06624391

 MMsINC code: MMs01958456
Type: Ionized
Formula: C23H33N2O+
SMILES:   O(CCC[NH+]1CCCCC1c1cccnc1)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C23H32N2O/c1-18(2)21-11-10-19(3)16-23(21)26-15-7-14-25-13-5-4-9-22(25)20-8-6-12-24-17-20/h6,8,10-12,16-18,22H,4-5,7,9,13-15H2,1-3H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.53 g/mol  logS: -4.43927  SlogP: 4.18792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838098  Sterimol/B1: 2.45724  Sterimol/B2: 2.57938  Sterimol/B3: 5.69892
  Sterimol/B4: 9.00049  Sterimol/L: 16.016 
 
 Surface and Volume Properties
  Accessible surface: 694.04  Positive charged surface: 526.017  Negative charged surface: 168.023  Volume: 390.625
  Hydrophobic surface: 628.71  Hydrophilic surface: 65.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01958455
IBS-ZINC06624391