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PUBCHEM-ZINC00238607

 MMsINC code: MMs02643956
Type: Ionized
Formula: C17H22N3O+
SMILES:   O(C)c1ccc(cc1)C[NH+]1CCN(CC1)c1ncccc1
InChI:   InChI=1/C17H21N3O/c1-21-16-7-5-15(6-8-16)14-19-10-12-20(13-11-19)17-4-2-3-9-18-17/h2-9H,10-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.383 g/mol  logS: -2.20603  SlogP: 1.2617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590234  Sterimol/B1: 2.56093  Sterimol/B2: 3.34294  Sterimol/B3: 4.87622
  Sterimol/B4: 5.21385  Sterimol/L: 18.6616 
 
 Surface and Volume Properties
  Accessible surface: 555.214  Positive charged surface: 433.092  Negative charged surface: 122.122  Volume: 298.375
  Hydrophobic surface: 501.966  Hydrophilic surface: 53.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02643955
PUBCHEM-ZINC00238607