MMsINC Database Search


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MMsINC code: MMs00855512

Type: Neutral
Formula: C₁₉H₂₃N₂+

SMILES:

[nH+]1c2c(n(Cc3ccccc3)c1CC(C)(C)C)cccc2

InChI:

InChI=1/C19H22N2/c1-19(2,3)13-18-20-16-11-7-8-12-17(16)21(18)14-15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4148 kcal/mol

Physical Properties
Molecular Weight: 279.407 g/mol	logS: -5.18182	SlogP: 4.35867	Reactive groups: 0

Topological Properties
Globularity: 0.173407	Sterimol/B1: 3.72846	Sterimol/B2: 4.20383	Sterimol/B3: 5.01223
Sterimol/B4: 6.29119	Sterimol/L: 13.1383

Surface and Volume Properties
Accessible surface: 539.54	Positive charged surface: 344.841	Negative charged surface: 194.699	Volume: 309
Hydrophobic surface: 468.535	Hydrophilic surface: 71.005

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

MMs00855513
CHEMDIV-ZINC00572587