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CHEMDIV-ZINC00212468

 MMsINC code: MMs00840917
Type: Ionized
Formula: C18H25N2O3+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CC(CCC1)C(=O)N1CCCC1
InChI:   InChI=1/C18H24N2O3/c21-18(20-8-1-2-9-20)15-4-3-7-19(12-15)11-14-5-6-16-17(10-14)23-13-22-16/h5-6,10,15H,1-4,7-9,11-13H2/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.409 g/mol  logS: -2.11486  SlogP: 1.099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741554  Sterimol/B1: 2.87168  Sterimol/B2: 3.38997  Sterimol/B3: 3.97337
  Sterimol/B4: 5.61659  Sterimol/L: 18.69 
 
 Surface and Volume Properties
  Accessible surface: 576.271  Positive charged surface: 445.991  Negative charged surface: 130.28  Volume: 317
  Hydrophobic surface: 479.469  Hydrophilic surface: 96.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00840916
CHEMDIV-ZINC00212468