MMsINC Database Search


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MMsINC code: MMs03272933

Type: Tautomer
Formula: C₂₃H₁₈N₂O₄

SMILES:

Oc1ccc(cc1)C\1N(Cc2cccnc2)C(=O)C(=O)/C/1=C(\O)/c1ccccc1

InChI:

InChI=1/C23H18N2O4/c26-18-10-8-16(9-11-18)20-19(21(27)17-6-2-1-3-7-17)22(28)23(29)25(20)14-15-5-4-12-24-13-15/h1-13,20,26-27H,14H2/b21-19+/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.108 kcal/mol

Physical Properties
Molecular Weight: 386.407 g/mol	logS: -4.01041	SlogP: 3.771	Reactive groups: 1

Topological Properties
Globularity: 0.178045	Sterimol/B1: 3.55575	Sterimol/B2: 4.01704	Sterimol/B3: 4.1471
Sterimol/B4: 9.43154	Sterimol/L: 15.4684

Surface and Volume Properties
Accessible surface: 615.484	Positive charged surface: 364.15	Negative charged surface: 251.334	Volume: 359
Hydrophobic surface: 461.846	Hydrophilic surface: 153.638

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:

MMs03272930
PUBCHEM-ZINC05448594