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PUBCHEM-ZINC05818782

 MMsINC code: MMs03397944
Type: Ionized
Formula: C17H24N3O3+
SMILES:   O(C)c1ccc(OC)cc1C(O)C[NH+]1CCc2n(cnc2C1)C
InChI:   InChI=1/C17H23N3O3/c1-19-11-18-14-9-20(7-6-15(14)19)10-16(21)13-8-12(22-2)4-5-17(13)23-3/h4-5,8,11,16,21H,6-7,9-10H2,1-3H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.397 g/mol  logS: -1.886  SlogP: 0.83297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575454  Sterimol/B1: 2.70918  Sterimol/B2: 4.58283  Sterimol/B3: 4.94114
  Sterimol/B4: 6.03345  Sterimol/L: 17.3856 
 
 Surface and Volume Properties
  Accessible surface: 586.021  Positive charged surface: 504.586  Negative charged surface: 81.4343  Volume: 319.75
  Hydrophobic surface: 504.57  Hydrophilic surface: 81.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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MMs03397943
PUBCHEM-ZINC05818782