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ASINEX-ZINC03904539

 MMsINC code: MMs00294236
Type: Ionized
Formula: C16H25N2O2+
SMILES:   OC(Cn1c2c(cccc2)c(C)c1C)C[NH2+]CCCO
InChI:   InChI=1/C16H24N2O2/c1-12-13(2)18(16-7-4-3-6-15(12)16)11-14(20)10-17-8-5-9-19/h3-4,6-7,14,17,19-20H,5,8-11H2,1-2H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.388 g/mol  logS: -1.58189  SlogP: 0.83124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554173  Sterimol/B1: 2.4098  Sterimol/B2: 3.58835  Sterimol/B3: 4.41955
  Sterimol/B4: 6.98656  Sterimol/L: 16.4883 
 
 Surface and Volume Properties
  Accessible surface: 558.342  Positive charged surface: 401.775  Negative charged surface: 150.997  Volume: 295.875
  Hydrophobic surface: 452.463  Hydrophilic surface: 105.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00294235
ASINEX-ZINC03904539