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IBS-ZINC01826519

 MMsINC code: MMs01777670
Type: Ionized
Formula: C22H32NO+
SMILES:   O(C(C)C)c1ccc(cc1)C(C(C)C)CC[NH2+]Cc1ccccc1
InChI:   InChI=1/C22H31NO/c1-17(2)22(14-15-23-16-19-8-6-5-7-9-19)20-10-12-21(13-11-20)24-18(3)4/h5-13,17-18,22-23H,14-16H2,1-4H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.504 g/mol  logS: -5.38259  SlogP: 4.6335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644766  Sterimol/B1: 2.96871  Sterimol/B2: 3.56362  Sterimol/B3: 3.94541
  Sterimol/B4: 9.89186  Sterimol/L: 18.5635 
 
 Surface and Volume Properties
  Accessible surface: 674.665  Positive charged surface: 476.407  Negative charged surface: 198.258  Volume: 372.375
  Hydrophobic surface: 571.803  Hydrophilic surface: 102.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01777669
IBS-ZINC01826519