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MMsINC code: MMs03272931

Type: Tautomer
Formula: C₂₃H₁₈N₂O₄

SMILES:

OC1=C(C(=O)c2ccccc2)C(N(Cc2cccnc2)C1=O)c1ccc(O)cc1

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/h1-13,20,26,28H,14H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7097 kcal/mol

Physical Properties
Molecular Weight: 386.407 g/mol	logS: -4.01041	SlogP: 3.9276	Reactive groups: 1

Topological Properties
Globularity: 0.319968	Sterimol/B1: 2.27718	Sterimol/B2: 3.13479	Sterimol/B3: 6.78405
Sterimol/B4: 10.7165	Sterimol/L: 14.2569

Surface and Volume Properties
Accessible surface: 622.066	Positive charged surface: 364.243	Negative charged surface: 257.823	Volume: 363.375
Hydrophobic surface: 450.406	Hydrophilic surface: 171.66

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

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Parent related molecule:

MMs03272930
PUBCHEM-ZINC05448594