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PUBCHEM-ZINC06858915

 MMsINC code: MMs03878445
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)=91.9768 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: 0.1854  Sterimol/B1: 3.44036  Sterimol/B2: 5.32916  Sterimol/B3: 5.57715
  Sterimol/B4: 8.09478  Sterimol/L: 16.2884 
 
 Surface and Volume Properties
  Accessible surface: 671.065  Positive charged surface: 469.167  Negative charged surface: 201.898  Volume: 394.5
  Hydrophobic surface: 617.702  Hydrophilic surface: 53.363
 
 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:


MMs03878444
PUBCHEM-ZINC06858915