MMsINC Database Search


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

MMsINC code: MMs01635935

Type: Neutral
Formula: C₂₄H₁₈N₂O₅

SMILES:

O1C(=N\C(=C\c2cc(OC)c(OC(=O)c3cccnc3)cc2)\C1=O)c1ccc(cc1)C

InChI:

InChI=1/C24H18N2O5/c1-15-5-8-17(9-6-15)22-26-19(24(28)31-22)12-16-7-10-20(21(13-16)29-2)30-23(27)18-4-3-11-25-14-18/h3-14H,1-2H3/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.64 kcal/mol

Physical Properties
Molecular Weight: 414.417 g/mol	logS: -6.43723	SlogP: 3.96232	Reactive groups: 0

Topological Properties
Globularity: 0.0254458	Sterimol/B1: 2.41445	Sterimol/B2: 3.0644	Sterimol/B3: 3.95112
Sterimol/B4: 9.80922	Sterimol/L: 18.788

Surface and Volume Properties
Accessible surface: 705.328	Positive charged surface: 441.118	Negative charged surface: 264.21	Volume: 385.625
Hydrophobic surface: 577.12	Hydrophilic surface: 128.208

Pharmacophoric Properties
Hydrogen bond donors: 0	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.