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PUBCHEM-ZINC06468963

 MMsINC code: MMs03750566
Type: Ionized
Formula: C22H27N2O3+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCC(CC1)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C22H26N2O3/c1-16(18-5-3-2-4-6-18)23-22(25)19-9-11-24(12-10-19)14-17-7-8-20-21(13-17)27-15-26-20/h2-8,13,16,19H,9-12,14-15H2,1H3,(H,23,25)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.469 g/mol  logS: -3.76358  SlogP: 2.4495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065494  Sterimol/B1: 3.61707  Sterimol/B2: 3.70207  Sterimol/B3: 4.04377
  Sterimol/B4: 7.55434  Sterimol/L: 17.159 
 
 Surface and Volume Properties
  Accessible surface: 665.372  Positive charged surface: 465.343  Negative charged surface: 200.029  Volume: 369.625
  Hydrophobic surface: 541.555  Hydrophilic surface: 123.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03750565
PUBCHEM-ZINC06468963