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MMsINC code: MMs00158457

Type: Tautomer
Formula: C₂₃H₁₈N₂O₄

SMILES:

OC1=C(C(=O)c2ccc(cc2)C)C(N(C1=O)c1cccnc1)c1ccc(O)cc1

InChI:

InChI=1/C23H18N2O4/c1-14-4-6-16(7-5-14)21(27)19-20(15-8-10-18(26)11-9-15)25(23(29)22(19)28)17-3-2-12-24-13-17/h2-13,20,26,28H,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.906 kcal/mol

Physical Properties
Molecular Weight: 386.407 g/mol	logS: -4.54029	SlogP: 3.97402	Reactive groups: 1

Topological Properties
Globularity: 0.209245	Sterimol/B1: 2.78759	Sterimol/B2: 3.79979	Sterimol/B3: 6.83836
Sterimol/B4: 7.56816	Sterimol/L: 15.4033

Surface and Volume Properties
Accessible surface: 628.018	Positive charged surface: 367.537	Negative charged surface: 260.481	Volume: 360.625
Hydrophobic surface: 458.263	Hydrophilic surface: 169.755

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:

MMs00158456
ASINEX-ZINC00778875