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CHEMDIV-ZINC01856284

 MMsINC code: MMs00868983
Type: Ionized
Formula: C20H27N2O+
SMILES:   OC(Cn1c2c(c3c1cccc3)cccc2)C[NH2+]CCC(C)C
InChI:   InChI=1/C20H26N2O/c1-15(2)11-12-21-13-16(23)14-22-19-9-5-3-7-17(19)18-8-4-6-10-20(18)22/h3-10,15-16,21,23H,11-14H2,1-2H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.449 g/mol  logS: -4.5149  SlogP: 3.0313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052827  Sterimol/B1: 2.72939  Sterimol/B2: 4.41712  Sterimol/B3: 5.1825
  Sterimol/B4: 6.73789  Sterimol/L: 17.3798 
 
 Surface and Volume Properties
  Accessible surface: 612.842  Positive charged surface: 411.292  Negative charged surface: 190.299  Volume: 338.25
  Hydrophobic surface: 528.339  Hydrophilic surface: 84.503
 
 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:


MMs00868982
CHEMDIV-ZINC01856284