MMsINC Database Search


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MMsINC code: MMs00158405

Type: Tautomer
Formula: C₂₄H₂₀N₂O₄

SMILES:

O(C)c1cc(ccc1)C1N(C(=O)C(O)=C1C(=O)c1ccc(cc1)C)c1cccnc1

InChI:

InChI=1/C24H20N2O4/c1-15-8-10-16(11-9-15)22(27)20-21(17-5-3-7-19(13-17)30-2)26(24(29)23(20)28)18-6-4-12-25-14-18/h3-14,21,28H,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.606 kcal/mol

Physical Properties
Molecular Weight: 400.434 g/mol	logS: -4.95262	SlogP: 4.27702	Reactive groups: 1

Topological Properties
Globularity: 0.221867	Sterimol/B1: 2.8532	Sterimol/B2: 4.57505	Sterimol/B3: 6.56334
Sterimol/B4: 8.17255	Sterimol/L: 15.3956

Surface and Volume Properties
Accessible surface: 654.764	Positive charged surface: 409.803	Negative charged surface: 244.961	Volume: 380
Hydrophobic surface: 526.474	Hydrophilic surface: 128.29

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

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Parent related molecule:

MMs00158404
ASINEX-ZINC00778861