MMsINC Database Search


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MMsINC code: MMs00218935

Type: Tautomer
Formula: C₂₄H₂₀N₂O₄

SMILES:

O(C)c1ccc(cc1)C1N(C(=O)C(O)=C1C(=O)c1ccc(cc1)C)c1ncccc1

InChI:

InChI=1/C24H20N2O4/c1-15-6-8-17(9-7-15)22(27)20-21(16-10-12-18(30-2)13-11-16)26(24(29)23(20)28)19-5-3-4-14-25-19/h3-14,21,28H,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.571 kcal/mol

Physical Properties
Molecular Weight: 400.434 g/mol	logS: -5.26388	SlogP: 4.27702	Reactive groups: 1

Topological Properties
Globularity: 0.193804	Sterimol/B1: 3.08223	Sterimol/B2: 5.82363	Sterimol/B3: 7.00444
Sterimol/B4: 7.0936	Sterimol/L: 15.328

Surface and Volume Properties
Accessible surface: 666.965	Positive charged surface: 412.862	Negative charged surface: 254.103	Volume: 376.75
Hydrophobic surface: 547.246	Hydrophilic surface: 119.719

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00218934
ASINEX-ZINC00916917