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PUBCHEM-ZINC05818782

 MMsINC code: MMs03397943
Type: Neutral
Formula: C17H23N3O3
SMILES:   O(C)c1ccc(OC)cc1C(O)CN1CCc2n(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/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.389 g/mol  logS: -1.91039  SlogP: 2.25007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486324  Sterimol/B1: 2.68847  Sterimol/B2: 4.5052  Sterimol/B3: 4.70331
  Sterimol/B4: 5.44506  Sterimol/L: 17.4259 
 
 Surface and Volume Properties
  Accessible surface: 577.864  Positive charged surface: 485.649  Negative charged surface: 92.2151  Volume: 313.25
  Hydrophobic surface: 499.237  Hydrophilic surface: 78.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03397944
PUBCHEM-ZINC05818782