MMsINC Database Search


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

MMsINC code: MMs03551973

Type: Neutral
Formula: C₁₉H₂₃N₂O₂+

SMILES:

O(CCCC[n+]1c2c([nH]c1CO)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C19H22N2O2/c1-15-8-10-16(11-9-15)23-13-5-4-12-21-18-7-3-2-6-17(18)20-19(21)14-22/h2-3,6-11,22H,4-5,12-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1299 kcal/mol

Physical Properties
Molecular Weight: 311.405 g/mol	logS: -3.99922	SlogP: 3.64812	Reactive groups: 0

Topological Properties
Globularity: 0.0649099	Sterimol/B1: 2.60886	Sterimol/B2: 4.94532	Sterimol/B3: 5.15891
Sterimol/B4: 6.39443	Sterimol/L: 18.2826

Surface and Volume Properties
Accessible surface: 617.454	Positive charged surface: 419.505	Negative charged surface: 197.949	Volume: 320.625
Hydrophobic surface: 500.584	Hydrophilic surface: 116.87

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.