MMsINC Database Search


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

MMsINC code: MMs02313246

Type: Neutral
Formula: C₂₁H₂₀NO₄+

SMILES:

O(C)c1cc2c(cc1OC)cc[n+]1c2cc2cc(OC)c(OC)cc2c1

InChI:

InChI=1/C21H20NO4/c1-23-18-8-13-5-6-22-12-15-10-20(25-3)19(24-2)9-14(15)7-17(22)16(13)11-21(18)26-4/h5-12H,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.391 kcal/mol

Physical Properties
Molecular Weight: 350.394 g/mol	logS: -5.38734	SlogP: 3.7661	Reactive groups: 0

Topological Properties
Globularity: 0.00797634	Sterimol/B1: 2.37584	Sterimol/B2: 2.39096	Sterimol/B3: 4.52467
Sterimol/B4: 6.80704	Sterimol/L: 18.1759

Surface and Volume Properties
Accessible surface: 609.947	Positive charged surface: 480.272	Negative charged surface: 107.532	Volume: 335.375
Hydrophobic surface: 536.264	Hydrophilic surface: 73.683

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.