MMsINC Database Search


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

MMsINC code: MMs02678131

Type: Neutral
Formula: C₁₉H₂₀NO₂+

SMILES:

O(C)c1c2c(ccc1OC)c(c[n+](c2)C)Cc1ccccc1

InChI:

InChI=1/C19H20NO2/c1-20-12-15(11-14-7-5-4-6-8-14)16-9-10-18(21-2)19(22-3)17(16)13-20/h4-10,12-13H,11H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.699 kcal/mol

Physical Properties
Molecular Weight: 294.374 g/mol	logS: -3.77793	SlogP: 3.63147	Reactive groups: 0

Topological Properties
Globularity: 0.0907869	Sterimol/B1: 1.969	Sterimol/B2: 3.14166	Sterimol/B3: 4.11374
Sterimol/B4: 9.52767	Sterimol/L: 13.8648

Surface and Volume Properties
Accessible surface: 550.679	Positive charged surface: 426.204	Negative charged surface: 116.111	Volume: 302.75
Hydrophobic surface: 492.485	Hydrophilic surface: 58.194

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.