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IBS-ZINC05271254

 MMsINC code: MMs01936377
Type: Ionized
Formula: C19H33N2O2+
SMILES:   O(C(C)C)c1ccc(cc1)C(C(C)C)CC(=O)NCC[NH+](C)C
InChI:   InChI=1/C19H32N2O2/c1-14(2)18(13-19(22)20-11-12-21(5)6)16-7-9-17(10-8-16)23-15(3)4/h7-10,14-15,18H,11-13H2,1-6H3,(H,20,22)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.485 g/mol  logS: -3.59836  SlogP: 1.8642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847677  Sterimol/B1: 2.391  Sterimol/B2: 3.25826  Sterimol/B3: 4.27019
  Sterimol/B4: 11.224  Sterimol/L: 16.4901 
 
 Surface and Volume Properties
  Accessible surface: 658.016  Positive charged surface: 523.8  Negative charged surface: 134.216  Volume: 361.75
  Hydrophobic surface: 487.714  Hydrophilic surface: 170.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01936376
IBS-ZINC05271254