MMsINC Database Search


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

MMsINC code: MMs02305357

Type: Neutral
Formula: C₁₉H₂₀NO₂+

SMILES:

O(C)c1cc2c(cc1OC)cc[n+](C)c2Cc1ccccc1

InChI:

InChI=1/C19H20NO2/c1-20-10-9-15-12-18(21-2)19(22-3)13-16(15)17(20)11-14-7-5-4-6-8-14/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)=129.498 kcal/mol

Physical Properties
Molecular Weight: 294.374 g/mol	logS: -3.93085	SlogP: 3.63147	Reactive groups: 0

Topological Properties
Globularity: 0.137852	Sterimol/B1: 2.87361	Sterimol/B2: 2.92346	Sterimol/B3: 4.82301
Sterimol/B4: 8.48027	Sterimol/L: 14.5702

Surface and Volume Properties
Accessible surface: 526.706	Positive charged surface: 390.028	Negative charged surface: 126.517	Volume: 297
Hydrophobic surface: 469.198	Hydrophilic surface: 57.508

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.