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ASINEX-ZINC02690142

 MMsINC code: MMs00276358
Type: Ionized
Formula: C19H25N2O2+
SMILES:   OC(Cn1c2c(c3c1cccc3)cccc2)C[NH2+]C(CO)(C)C
InChI:   InChI=1/C19H24N2O2/c1-19(2,13-22)20-11-14(23)12-21-17-9-5-3-7-15(17)16-8-4-6-10-18(16)21/h3-10,14,20,22-23H,11-13H2,1-2H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.421 g/mol  logS: -3.40736  SlogP: 1.7561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683618  Sterimol/B1: 2.59919  Sterimol/B2: 4.34328  Sterimol/B3: 4.75236
  Sterimol/B4: 7.2237  Sterimol/L: 15.5064 
 
 Surface and Volume Properties
  Accessible surface: 579.233  Positive charged surface: 378.359  Negative charged surface: 191.024  Volume: 326.625
  Hydrophobic surface: 466.01  Hydrophilic surface: 113.223
 
 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:


MMs00276357
ASINEX-ZINC02690142