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PUBCHEM-ZINC06858914

 MMsINC code: MMs03878443
Type: Ionized
Formula: C23H33N2O+
SMILES:   O(CC(C)C)CC([NH+]1CCCC1)C(Nc1ccccc1)c1ccccc1
InChI:   InChI=1/C23H32N2O/c1-19(2)17-26-18-22(25-15-9-10-16-25)23(20-11-5-3-6-12-20)24-21-13-7-4-8-14-21/h3-8,11-14,19,22-24H,9-10,15-18H2,1-2H3/p+1/t22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.53 g/mol  logS: -4.24851  SlogP: 3.6552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132103  Sterimol/B1: 2.90133  Sterimol/B2: 5.49608  Sterimol/B3: 6.14608
  Sterimol/B4: 7.55204  Sterimol/L: 17.161 
 
 Surface and Volume Properties
  Accessible surface: 674.897  Positive charged surface: 470.201  Negative charged surface: 204.696  Volume: 395.5
  Hydrophobic surface: 620.678  Hydrophilic surface: 54.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03878442
PUBCHEM-ZINC06858914