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CHEMDIV-ZINC00171394

 MMsINC code: MMs00835364
Type: Neutral
Formula: C19H22N3+
SMILES:   [nH+]1c2c(cccc2)c(N)c(-c2ccccc2)c1N(CC)CC
InChI:   InChI=1/C19H21N3/c1-3-22(4-2)19-17(14-10-6-5-7-11-14)18(20)15-12-8-9-13-16(15)21-19/h5-13H,3-4H2,1-2H3,(H2,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.406 g/mol  logS: -4.98938  SlogP: 3.7493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168001  Sterimol/B1: 2.13646  Sterimol/B2: 2.68483  Sterimol/B3: 5.55452
  Sterimol/B4: 7.15132  Sterimol/L: 13.687 
 
 Surface and Volume Properties
  Accessible surface: 525.733  Positive charged surface: 356.563  Negative charged surface: 163.264  Volume: 311
  Hydrophobic surface: 425.663  Hydrophilic surface: 100.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs00835365
CHEMDIV-ZINC00171394