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NCID-ZINC04783208

 MMsINC code: MMs02405674
Type: Neutral
Formula: C19H26N3+
SMILES:   [NH+](CCN(\C(=N/c1ccccc1)\C)Cc1ccccc1)(C)C
InChI:   InChI=1/C19H25N3/c1-17(20-19-12-8-5-9-13-19)22(15-14-21(2)3)16-18-10-6-4-7-11-18/h4-13H,14-16H2,1-3H3/p+1/b20-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.438 g/mol  logS: -3.22451  SlogP: 2.6496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971344  Sterimol/B1: 2.44353  Sterimol/B2: 4.21058  Sterimol/B3: 4.63295
  Sterimol/B4: 8.89313  Sterimol/L: 15.2068 
 
 Surface and Volume Properties
  Accessible surface: 601.878  Positive charged surface: 424.611  Negative charged surface: 177.266  Volume: 334.625
  Hydrophobic surface: 533.539  Hydrophilic surface: 68.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs02405675
NCID-ZINC04783208