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IBS-ZINC05556897

 MMsINC code: MMs01955660
Type: Ionized
Formula: C16H21N2O+
SMILES:   O=C(C([NH+]1CCCCC1)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C16H20N2O/c1-12(18-9-5-2-6-10-18)16(19)14-11-17-15-8-4-3-7-13(14)15/h3-4,7-8,11-12,17H,2,5-6,9-10H2,1H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.357 g/mol  logS: -2.93455  SlogP: 1.8079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656748  Sterimol/B1: 2.27429  Sterimol/B2: 2.66962  Sterimol/B3: 4.98182
  Sterimol/B4: 6.17732  Sterimol/L: 15.2952 
 
 Surface and Volume Properties
  Accessible surface: 501.596  Positive charged surface: 341.508  Negative charged surface: 153.854  Volume: 273.375
  Hydrophobic surface: 409.284  Hydrophilic surface: 92.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01955659
IBS-ZINC05556897