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ASINEX-ZINC04719082

 MMsINC code: MMs00364956
Type: Ionized
Formula: C18H23N2O+
SMILES:   OC(Cn1c2c(c3c1cccc3)cccc2)C[NH2+]C(C)C
InChI:   InChI=1/C18H22N2O/c1-13(2)19-11-14(21)12-20-17-9-5-3-7-15(17)16-8-4-6-10-18(16)20/h3-10,13-14,19,21H,11-12H2,1-2H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.395 g/mol  logS: -3.6099  SlogP: 2.3936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603649  Sterimol/B1: 2.9488  Sterimol/B2: 3.93  Sterimol/B3: 5.00815
  Sterimol/B4: 6.94606  Sterimol/L: 14.7505 
 
 Surface and Volume Properties
  Accessible surface: 557.548  Positive charged surface: 355.965  Negative charged surface: 191.306  Volume: 303.875
  Hydrophobic surface: 475.138  Hydrophilic surface: 82.41
 
 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:


MMs00364955
ASINEX-ZINC04719082