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IBS-ZINC02268199

 MMsINC code: MMs01819452
Type: Neutral
Formula: C19H24N3+
SMILES:   [nH+]1c2c(n(CCC)c1-c1ccc(NCCC)cc1)cccc2
InChI:   InChI=1/C19H23N3/c1-3-13-20-16-11-9-15(10-12-16)19-21-17-7-5-6-8-18(17)22(19)14-4-2/h5-12,20H,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)=44.2598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.422 g/mol  logS: -5.21428  SlogP: 4.6207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046144  Sterimol/B1: 2.51047  Sterimol/B2: 4.39195  Sterimol/B3: 4.80355
  Sterimol/B4: 6.57137  Sterimol/L: 18.5288 
 
 Surface and Volume Properties
  Accessible surface: 595.751  Positive charged surface: 418.637  Negative charged surface: 177.114  Volume: 321.5
  Hydrophobic surface: 490.559  Hydrophilic surface: 105.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs01819453
IBS-ZINC02268199