MMsINC Database Search


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

MMsINC code: MMs00155889

Type: Neutral
Formula: C₂₁H₁₈N₂O₄

SMILES:

O1C=C(C(=O)c2cc(CC)c(OC(=O)C)cc12)c1nc2c(n1C)cccc2

InChI:

InChI=1/C21H18N2O4/c1-4-13-9-14-19(10-18(13)27-12(2)24)26-11-15(20(14)25)21-22-16-7-5-6-8-17(16)23(21)3/h5-11H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.78 kcal/mol

Physical Properties
Molecular Weight: 362.385 g/mol	logS: -5.43402	SlogP: 4.03637	Reactive groups: 1

Topological Properties
Globularity: 0.0509392	Sterimol/B1: 2.04441	Sterimol/B2: 2.2488	Sterimol/B3: 5.49538
Sterimol/B4: 6.34478	Sterimol/L: 18.9811

Surface and Volume Properties
Accessible surface: 614.892	Positive charged surface: 357.01	Negative charged surface: 257.882	Volume: 337.5
Hydrophobic surface: 503.573	Hydrophilic surface: 111.319

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.