MMsINC Database Search


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

MMsINC code: MMs00158497

Type: Tautomer
Formula: C₂₃H₁₈N₂O₄

SMILES:

Oc1cc(ccc1)C\1N(C(=O)C(=O)/C/1=C(\O)/c1ccc(cc1)C)c1cccnc1

InChI:

InChI=1/C23H18N2O4/c1-14-7-9-15(10-8-14)21(27)19-20(16-4-2-6-18(26)12-16)25(23(29)22(19)28)17-5-3-11-24-13-17/h2-13,20,26-27H,1H3/b21-19+/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.536 kcal/mol

Physical Properties
Molecular Weight: 386.407 g/mol	logS: -4.54029	SlogP: 3.81742	Reactive groups: 1

Topological Properties
Globularity: 0.104485	Sterimol/B1: 4.10928	Sterimol/B2: 4.56214	Sterimol/B3: 4.59593
Sterimol/B4: 7.08186	Sterimol/L: 17.4009

Surface and Volume Properties
Accessible surface: 615.873	Positive charged surface: 359.895	Negative charged surface: 255.978	Volume: 358.75
Hydrophobic surface: 463.145	Hydrophilic surface: 152.728

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00158494
ASINEX-ZINC00778890