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CHEMBRIDGE-ZINC04977438

 MMsINC code: MMs00816530
Type: Ionized
Formula: C18H24N3O2+
SMILES:   O(C)c1c(cccc1OC)C[NH+]1CCN(CC1)c1ncccc1
InChI:   InChI=1/C18H23N3O2/c1-22-16-7-5-6-15(18(16)23-2)14-20-10-12-21(13-11-20)17-8-3-4-9-19-17/h3-9H,10-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7318 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: 0.127943  Sterimol/B1: 2.38247  Sterimol/B2: 4.16486  Sterimol/B3: 4.89574
  Sterimol/B4: 6.45272  Sterimol/L: 17.2771 
 
 Surface and Volume Properties
  Accessible surface: 577.545  Positive charged surface: 473.582  Negative charged surface: 103.963  Volume: 322.625
  Hydrophobic surface: 536.589  Hydrophilic surface: 40.956
 
 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:


MMs00816529
CHEMBRIDGE-ZINC04977438