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ASINEX-ZINC04891804

 MMsINC code: MMs00396102
Type: Ionized
Formula: C20H26NO2+
SMILES:   O(C)c1c(C)c(OC)ccc1C[NH2+]C1CCCc2c1cccc2
InChI:   InChI=1/C20H25NO2/c1-14-19(22-2)12-11-16(20(14)23-3)13-21-18-10-6-8-15-7-4-5-9-17(15)18/h4-5,7,9,11-12,18,21H,6,8,10,13H2,1-3H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.433 g/mol  logS: -4.03098  SlogP: 3.51509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199268  Sterimol/B1: 3.70293  Sterimol/B2: 3.88734  Sterimol/B3: 5.31518
  Sterimol/B4: 6.05898  Sterimol/L: 16.2896 
 
 Surface and Volume Properties
  Accessible surface: 577.859  Positive charged surface: 442.146  Negative charged surface: 135.713  Volume: 333
  Hydrophobic surface: 555.748  Hydrophilic surface: 22.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00396101
ASINEX-ZINC04891804