MMsINC Database Search


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

MMsINC code: MMs03478514

Type: Neutral
Formula: C₂₂H₁₈N₂O₅

SMILES:

o1cccc1CN1C(C(C(=O)c2ccncc2)C(=O)C1=O)c1ccc(OC)cc1

InChI:

InChI=1/C22H18N2O5/c1-28-16-6-4-14(5-7-16)19-18(20(25)15-8-10-23-11-9-15)21(26)22(27)24(19)13-17-3-2-12-29-17/h2-12,18-19H,13H2,1H3/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1203 kcal/mol

Physical Properties
Molecular Weight: 390.395 g/mol	logS: -4.07265	SlogP: 3.1968	Reactive groups: 0

Topological Properties
Globularity: 0.191769	Sterimol/B1: 2.1737	Sterimol/B2: 4.37048	Sterimol/B3: 4.67069
Sterimol/B4: 11.5794	Sterimol/L: 15.3518

Surface and Volume Properties
Accessible surface: 634.432	Positive charged surface: 382.298	Negative charged surface: 252.134	Volume: 360.75
Hydrophobic surface: 507.344	Hydrophilic surface: 127.088

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

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

MMs03478515 PUBCHEM-ZINC05986285	MMs03478516 PUBCHEM-ZINC05986285	MMs03478518 PUBCHEM-ZINC05986285
MMs03478517 PUBCHEM-ZINC05986285