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IBS-ZINC05562918

 MMsINC code: MMs01956350
Type: Ionized
Formula: C18H25N2O+
SMILES:   O=C(C[NH+]1CC(CC(C1)C)C)c1c2cc(ccc2[nH]c1)C
InChI:   InChI=1/C18H24N2O/c1-12-4-5-17-15(7-12)16(8-19-17)18(21)11-20-9-13(2)6-14(3)10-20/h4-5,7-8,13-14,19H,6,9-11H2,1-3H3/p+1/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.411 g/mol  logS: -3.4848  SlogP: 2.21982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577875  Sterimol/B1: 2.2491  Sterimol/B2: 3.14367  Sterimol/B3: 4.39392
  Sterimol/B4: 7.31648  Sterimol/L: 16.2776 
 
 Surface and Volume Properties
  Accessible surface: 558.057  Positive charged surface: 390.529  Negative charged surface: 162.343  Volume: 305.25
  Hydrophobic surface: 445.048  Hydrophilic surface: 113.009
 
 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:


MMs01956349
IBS-ZINC05562918