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IBS-ZINC04871449

 MMsINC code: MMs01904095
Type: Ionized
Formula: C19H27N2O+
SMILES:   O=C(C[NH+]1CC(CC(C1)C)C)c1c2c([nH]c1C)cc(cc2)C
InChI:   InChI=1/C19H26N2O/c1-12-5-6-16-17(8-12)20-15(4)19(16)18(22)11-21-9-13(2)7-14(3)10-21/h5-6,8,13-14,20H,7,9-11H2,1-4H3/p+1/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.438 g/mol  logS: -3.79819  SlogP: 2.52824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884428  Sterimol/B1: 2.74147  Sterimol/B2: 4.30967  Sterimol/B3: 4.52918
  Sterimol/B4: 7.29274  Sterimol/L: 16.2117 
 
 Surface and Volume Properties
  Accessible surface: 572.741  Positive charged surface: 399.245  Negative charged surface: 168.536  Volume: 323.25
  Hydrophobic surface: 479.527  Hydrophilic surface: 93.214
 
 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:


MMs01904094
IBS-ZINC04871449