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ASINEX-ZINC04968586

 MMsINC code: MMs00417589
Type: Ionized
Formula: C18H29N2O3+
SMILES:   O(C)c1cc(OC)ccc1CNC(=O)C[NH+]1CC(CC(C1)C)C
InChI:   InChI=1/C18H28N2O3/c1-13-7-14(2)11-20(10-13)12-18(21)19-9-15-5-6-16(22-3)8-17(15)23-4/h5-6,8,13-14H,7,9-12H2,1-4H3,(H,19,21)/p+1/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.441 g/mol  logS: -2.66296  SlogP: 1.1472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835133  Sterimol/B1: 2.18066  Sterimol/B2: 2.89948  Sterimol/B3: 5.01369
  Sterimol/B4: 8.42417  Sterimol/L: 16.6756 
 
 Surface and Volume Properties
  Accessible surface: 626.374  Positive charged surface: 513.25  Negative charged surface: 113.124  Volume: 335.875
  Hydrophobic surface: 523.404  Hydrophilic surface: 102.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00417588
ASINEX-ZINC04968586