MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03464316

Type: Neutral
Formula: C₁₉H₂₀N+

SMILES:

[N+]=1(c2c(cccc2)C(C)(C)C=1\C=C\c1ccccc1)C

InChI:

InChI=1/C19H20N/c1-19(2)16-11-7-8-12-17(16)20(3)18(19)14-13-15-9-5-4-6-10-15/h4-14H,1-3H3/q+1/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.182 kcal/mol

Physical Properties
Molecular Weight: 262.376 g/mol	logS: -4.57127	SlogP: 4.406	Reactive groups: 0

Topological Properties
Globularity: 0.0416368	Sterimol/B1: 2.36258	Sterimol/B2: 2.41825	Sterimol/B3: 4.88838
Sterimol/B4: 6.5371	Sterimol/L: 16.023

Surface and Volume Properties
Accessible surface: 513.288	Positive charged surface: 315.516	Negative charged surface: 197.772	Volume: 287.75
Hydrophobic surface: 475.51	Hydrophilic surface: 37.778

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.