MMsINC Database Search


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

MMsINC code: MMs00058024

Type: Neutral
Formula: C₁₉H₂₁N₂O+

SMILES:

O=C(\C=C\[n+]1ccc(N2CCCC2)cc1)c1ccc(cc1)C

InChI:

InChI=1/C19H21N2O/c1-16-4-6-17(7-5-16)19(22)10-15-20-13-8-18(9-14-20)21-11-2-3-12-21/h4-10,13-15H,2-3,11-12H2,1H3/q+1/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.708 kcal/mol

Physical Properties
Molecular Weight: 293.39 g/mol	logS: -3.32189	SlogP: 3.23632	Reactive groups: 1

Topological Properties
Globularity: 0.0125557	Sterimol/B1: 2.3532	Sterimol/B2: 2.68536	Sterimol/B3: 3.36569
Sterimol/B4: 6.3096	Sterimol/L: 18.6295

Surface and Volume Properties
Accessible surface: 565.721	Positive charged surface: 391.52	Negative charged surface: 174.201	Volume: 305.875
Hydrophobic surface: 467.05	Hydrophilic surface: 98.671

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.