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PUBCHEM-ZINC00448395

 MMsINC code: MMs02685535
Type: Ionized
Formula: C19H26N3O3+
SMILES:   O(CC(O)C[NH+]1CCN(CC1)c1ncccc1)c1ccc(OC)cc1
InChI:   InChI=1/C19H25N3O3/c1-24-17-5-7-18(8-6-17)25-15-16(23)14-21-10-12-22(13-11-21)19-4-2-3-9-20-19/h2-9,16,23H,10-15H2,1H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.435 g/mol  logS: -2.08031  SlogP: 0.235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207711  Sterimol/B1: 3.05921  Sterimol/B2: 3.08352  Sterimol/B3: 3.79959
  Sterimol/B4: 5.0878  Sterimol/L: 22.6838 
 
 Surface and Volume Properties
  Accessible surface: 645.365  Positive charged surface: 504.081  Negative charged surface: 141.284  Volume: 347.875
  Hydrophobic surface: 561.903  Hydrophilic surface: 83.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs02685534
PUBCHEM-ZINC00448395