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IBS-ZINC04041043

 MMsINC code: MMs01876849
Type: Ionized
Formula: C22H26NO+
SMILES:   o1cccc1C(CC[NH2+]C(C)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C22H25NO/c1-17-10-12-20(13-11-17)21(22-9-6-16-24-22)14-15-23-18(2)19-7-4-3-5-8-19/h3-13,16,18,21,23H,14-15H2,1-2H3/p+1/t18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.456 g/mol  logS: -5.32729  SlogP: 4.53012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119743  Sterimol/B1: 2.53944  Sterimol/B2: 3.18638  Sterimol/B3: 5.22009
  Sterimol/B4: 9.18304  Sterimol/L: 17.4312 
 
 Surface and Volume Properties
  Accessible surface: 642.445  Positive charged surface: 396.994  Negative charged surface: 245.451  Volume: 354.375
  Hydrophobic surface: 603.554  Hydrophilic surface: 38.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs01876848
IBS-ZINC04041043