MMsINC Database Search


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

MMsINC code: MMs02357070

Type: Neutral
Formula: C₂₀H₁₉N₂O₂+

SMILES:

O=C(Cn1c[n+](cc1C)CC(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H19N2O2/c1-16-12-21(13-19(23)17-8-4-2-5-9-17)15-22(16)14-20(24)18-10-6-3-7-11-18/h2-12,15H,13-14H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8051 kcal/mol

Physical Properties
Molecular Weight: 319.384 g/mol	logS: -4.26462	SlogP: 3.38262	Reactive groups: 0

Topological Properties
Globularity: 0.066012	Sterimol/B1: 2.35247	Sterimol/B2: 3.77142	Sterimol/B3: 3.82687
Sterimol/B4: 6.59824	Sterimol/L: 19.5451

Surface and Volume Properties
Accessible surface: 601.545	Positive charged surface: 368.469	Negative charged surface: 233.076	Volume: 321.125
Hydrophobic surface: 519.421	Hydrophilic surface: 82.124

Pharmacophoric Properties
Hydrogen bond donors: 0	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.