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PUBCHEM-ZINC04676949

 MMsINC code: MMs03153252
Type: Ionized
Formula: C17H23N2O+
SMILES:   O(CC)c1ccccc1C[NH+](Cc1ccncc1)CC
InChI:   InChI=1/C17H22N2O/c1-3-19(13-15-9-11-18-12-10-15)14-16-7-5-6-8-17(16)20-4-2/h5-12H,3-4,13-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.384 g/mol  logS: -2.4465  SlogP: 2.6181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.474378  Sterimol/B1: 2.20608  Sterimol/B2: 3.31567  Sterimol/B3: 6.31885
  Sterimol/B4: 6.94275  Sterimol/L: 13.0428 
 
 Surface and Volume Properties
  Accessible surface: 506.22  Positive charged surface: 367.849  Negative charged surface: 138.371  Volume: 296.75
  Hydrophobic surface: 434.775  Hydrophilic surface: 71.445
 
 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:


MMs03153251
PUBCHEM-ZINC04676949