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IBS-ZINC05555585

 MMsINC code: MMs01955474
Type: Ionized
Formula: C19H27N2O+
SMILES:   O=C(C([NH+]1CC(CCC1)C)C)c1c2c([nH]c1C)cc(cc2)C
InChI:   InChI=1/C19H26N2O/c1-12-7-8-16-17(10-12)20-14(3)18(16)19(22)15(4)21-9-5-6-13(2)11-21/h7-8,10,13,15,20H,5-6,9,11H2,1-4H3/p+1/t13-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.438 g/mol  logS: -3.92363  SlogP: 2.67074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780928  Sterimol/B1: 3.01589  Sterimol/B2: 3.77297  Sterimol/B3: 4.38347
  Sterimol/B4: 6.6652  Sterimol/L: 17.3914 
 
 Surface and Volume Properties
  Accessible surface: 574.251  Positive charged surface: 396.707  Negative charged surface: 170.985  Volume: 321.375
  Hydrophobic surface: 490.625  Hydrophilic surface: 83.626
 
 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:


MMs01955473
IBS-ZINC05555585