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IBS-ZINC05353309

 MMsINC code: MMs01944166
Type: Ionized
Formula: C17H26N3O2+
SMILES:   O(C)c1cc2c(n(CC)c(C)c2C(=O)NCC[NH+](C)C)cc1
InChI:   InChI=1/C17H25N3O2/c1-6-20-12(2)16(17(21)18-9-10-19(3)4)14-11-13(22-5)7-8-15(14)20/h7-8,11H,6,9-10H2,1-5H3,(H,18,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.414 g/mol  logS: -2.2794  SlogP: 1.11892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047205  Sterimol/B1: 2.12953  Sterimol/B2: 2.29519  Sterimol/B3: 4.5309
  Sterimol/B4: 10.2853  Sterimol/L: 15.1485 
 
 Surface and Volume Properties
  Accessible surface: 596.442  Positive charged surface: 470.407  Negative charged surface: 120.169  Volume: 319.875
  Hydrophobic surface: 469.416  Hydrophilic surface: 127.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01944165
IBS-ZINC05353309