MMsINC Database Search


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

MMsINC code: MMs01287297

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O(C)c1c(cccc1OC)\C=N\NC(=O)c1cc2c(cc1O)cccc2

InChI:

InChI=1/C20H18N2O4/c1-25-18-9-5-8-15(19(18)26-2)12-21-22-20(24)16-10-13-6-3-4-7-14(13)11-17(16)23/h3-12,23H,1-2H3,(H,22,24)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.025 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -5.15484	SlogP: 3.3265	Reactive groups: 0

Topological Properties
Globularity: 0.00869285	Sterimol/B1: 2.32476	Sterimol/B2: 3.38554	Sterimol/B3: 3.62512
Sterimol/B4: 6.10549	Sterimol/L: 19.1917

Surface and Volume Properties
Accessible surface: 613.587	Positive charged surface: 409.391	Negative charged surface: 192.804	Volume: 331.5
Hydrophobic surface: 503.741	Hydrophilic surface: 109.846

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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.