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ASINEX-ZINC04942790

 MMsINC code: MMs00407078
Type: Ionized
Formula: C19H25N2O+
SMILES:   OCC([NH2+]Cc1cc2c3c(n(c2cc1)CC)cccc3)CC
InChI:   InChI=1/C19H24N2O/c1-3-15(13-22)20-12-14-9-10-19-17(11-14)16-7-5-6-8-18(16)21(19)4-2/h5-11,15,20,22H,3-4,12-13H2,1-2H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.422 g/mol  logS: -3.78523  SlogP: 3.1815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621825  Sterimol/B1: 2.41219  Sterimol/B2: 4.87749  Sterimol/B3: 5.04705
  Sterimol/B4: 5.65212  Sterimol/L: 15.7395 
 
 Surface and Volume Properties
  Accessible surface: 580.261  Positive charged surface: 399.269  Negative charged surface: 169.9  Volume: 319.875
  Hydrophobic surface: 477.709  Hydrophilic surface: 102.552
 
 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:


MMs00407077
ASINEX-ZINC04942790