MMsINC Database Search


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

MMsINC code: MMs03478515

Type: Tautomer
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/h2-12,19,26H,13H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9362 kcal/mol

Physical Properties
Molecular Weight: 390.395 g/mol	logS: -4.17431	SlogP: 3.8236	Reactive groups: 1

Topological Properties
Globularity: 0.275586	Sterimol/B1: 4.041	Sterimol/B2: 4.41614	Sterimol/B3: 6.06589
Sterimol/B4: 8.95655	Sterimol/L: 15.2003

Surface and Volume Properties
Accessible surface: 637.654	Positive charged surface: 395.881	Negative charged surface: 241.773	Volume: 359.125
Hydrophobic surface: 497.297	Hydrophilic surface: 140.357

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs03478514
PUBCHEM-ZINC05986285