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CHEMBRIDGE-ZINC04990274

 MMsINC code: MMs00822663
Type: Neutral
Formula: C18H23N3O2
SMILES:   O(C)c1ccc(OC)cc1CN1CCN(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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.401 g/mol  logS: -2.2808  SlogP: 2.6874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121785  Sterimol/B1: 2.35101  Sterimol/B2: 2.35373  Sterimol/B3: 6.06689
  Sterimol/B4: 6.99102  Sterimol/L: 16.923 
 
 Surface and Volume Properties
  Accessible surface: 577.286  Positive charged surface: 462.699  Negative charged surface: 114.586  Volume: 315.75
  Hydrophobic surface: 540.2  Hydrophilic surface: 37.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00822664
CHEMBRIDGE-ZINC04990274