MMsINC Database Search


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MMsINC code: MMs00046301

Type: Neutral
Formula: C₁₉H₂₁N₂+

SMILES:

[n+]1(cc(n(c1)Cc1ccccc1)CC)Cc1ccccc1

InChI:

InChI=1/C19H21N2/c1-2-19-15-20(13-17-9-5-3-6-10-17)16-21(19)14-18-11-7-4-8-12-18/h3-12,15-16H,2,13-14H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5437 kcal/mol

Physical Properties
Molecular Weight: 277.391 g/mol	logS: -3.80369	SlogP: 3.96737	Reactive groups: 0

Topological Properties
Globularity: 0.0823183	Sterimol/B1: 2.33402	Sterimol/B2: 3.57831	Sterimol/B3: 4.09788
Sterimol/B4: 7.44488	Sterimol/L: 15.8076

Surface and Volume Properties
Accessible surface: 542.167	Positive charged surface: 363.954	Negative charged surface: 178.213	Volume: 300.875
Hydrophobic surface: 487.885	Hydrophilic surface: 54.282

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.