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CHEMBRIDGE-ZINC04990274

 MMsINC code: MMs00822664
Type: Ionized
Formula: C18H24N3O2+
SMILES:   O(C)c1ccc(OC)cc1C[NH+]1CCN(CC1)c1ncccc1
InChI:   InChI=1/C18H23N3O2/c1-22-16-6-7-17(23-2)15(13-16)14-20-9-11-21(12-10-20)18-5-3-4-8-19-18/h3-8,13H,9-12,14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.409 g/mol  logS: -2.25641  SlogP: 1.2703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106637  Sterimol/B1: 2.51694  Sterimol/B2: 2.92733  Sterimol/B3: 5.19012
  Sterimol/B4: 8.05448  Sterimol/L: 17.5651 
 
 Surface and Volume Properties
  Accessible surface: 590.617  Positive charged surface: 484.748  Negative charged surface: 105.868  Volume: 322.875
  Hydrophobic surface: 537.914  Hydrophilic surface: 52.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00822663
CHEMBRIDGE-ZINC04990274