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CHEMDIV-ZINC03907901

 MMsINC code: MMs00919902
Type: Ionized
Formula: C18H24N3O4+
SMILES:   o1nc(cc1-c1cc(OC)ccc1)C(=O)NCCC[NH+]1CCOCC1
InChI:   InChI=1/C18H23N3O4/c1-23-15-5-2-4-14(12-15)17-13-16(20-25-17)18(22)19-6-3-7-21-8-10-24-11-9-21/h2,4-5,12-13H,3,6-11H2,1H3,(H,19,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.407 g/mol  logS: -3.14259  SlogP: 0.3852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402079  Sterimol/B1: 2.26981  Sterimol/B2: 4.14305  Sterimol/B3: 5.05499
  Sterimol/B4: 5.46292  Sterimol/L: 21.4849 
 
 Surface and Volume Properties
  Accessible surface: 646.307  Positive charged surface: 486.261  Negative charged surface: 160.045  Volume: 339.875
  Hydrophobic surface: 518.841  Hydrophilic surface: 127.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00919901
CHEMDIV-ZINC03907901