MMsINC Database Search


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

MMsINC code: MMs03585072

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O(C)c1c(cccc1OC)\C=N\NC(=O)c1ccc2c(cccc2)c1O

InChI:

InChI=1/C20H18N2O4/c1-25-17-9-5-7-14(19(17)26-2)12-21-22-20(24)16-11-10-13-6-3-4-8-15(13)18(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)=146.268 kcal/mol

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

Topological Properties
Globularity: 0.00859022	Sterimol/B1: 2.33206	Sterimol/B2: 2.54797	Sterimol/B3: 3.44724
Sterimol/B4: 6.60422	Sterimol/L: 19.1933

Surface and Volume Properties
Accessible surface: 610.183	Positive charged surface: 407.774	Negative charged surface: 191.592	Volume: 331.625
Hydrophobic surface: 506.806	Hydrophilic surface: 103.377

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.