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MMsINC code: MMs03272954

Type: Tautomer
Formula: C₂₃H₁₈N₂O₄

SMILES:

Oc1ccc(cc1)C1N(Cc2cccnc2)C(=O)C(=O)C1C(=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/h1-13,19-20,26H,14H2/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.447 kcal/mol

Physical Properties
Molecular Weight: 386.407 g/mol	logS: -3.90875	SlogP: 3.3008	Reactive groups: 0

Topological Properties
Globularity: 0.178859	Sterimol/B1: 3.82116	Sterimol/B2: 4.03798	Sterimol/B3: 5.45669
Sterimol/B4: 5.92779	Sterimol/L: 14.5464

Surface and Volume Properties
Accessible surface: 555.753	Positive charged surface: 343.219	Negative charged surface: 212.534	Volume: 354.75
Hydrophobic surface: 390.199	Hydrophilic surface: 165.554

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03272952
PUBCHEM-ZINC05448639