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IBS-ZINC05532753

 MMsINC code: MMs01955208
Type: Ionized
Formula: C19H27N2O+
SMILES:   O=C(C[NH+]1C(CCCC1C)C)c1c2c([nH]c1C)cc(cc2)C
InChI:   InChI=1/C19H26N2O/c1-12-8-9-16-17(10-12)20-15(4)19(16)18(22)11-21-13(2)6-5-7-14(21)3/h8-10,13-14,20H,5-7,11H2,1-4H3/p+1/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.438 g/mol  logS: -4.04907  SlogP: 2.81324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834572  Sterimol/B1: 3.18272  Sterimol/B2: 3.73926  Sterimol/B3: 4.45262
  Sterimol/B4: 6.86794  Sterimol/L: 16.2587 
 
 Surface and Volume Properties
  Accessible surface: 567.015  Positive charged surface: 376.95  Negative charged surface: 184.854  Volume: 325.25
  Hydrophobic surface: 483.407  Hydrophilic surface: 83.608
 
 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:


MMs01955207
IBS-ZINC05532753