MMsINC Database Search


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

MMsINC code: MMs02894078

Type: Neutral
Formula: C₂₀H₁₉N₂O+

SMILES:

O=C(C[n+]1ccc(nc1)-c1ccc(cc1C)C)c1ccccc1

InChI:

InChI=1/C20H19N2O/c1-15-8-9-18(16(2)12-15)19-10-11-22(14-21-19)13-20(23)17-6-4-3-5-7-17/h3-12,14H,13H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1238 kcal/mol

Physical Properties
Molecular Weight: 303.385 g/mol	logS: -5.59963	SlogP: 3.80224	Reactive groups: 0

Topological Properties
Globularity: 0.0326332	Sterimol/B1: 2.69537	Sterimol/B2: 3.30494	Sterimol/B3: 4.03488
Sterimol/B4: 5.32201	Sterimol/L: 19.2746

Surface and Volume Properties
Accessible surface: 583.117	Positive charged surface: 356.249	Negative charged surface: 223.041	Volume: 311.5
Hydrophobic surface: 514.95	Hydrophilic surface: 68.167

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.