MMsINC Database Search


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MMsINC code: MMs01002745

Type: Tautomer
Formula: C₂₄H₂₀N₂O₄

SMILES:

O(C)c1ccc(cc1)C(=O)C=1C(N(Cc2cccnc2)C(=O)C=1O)c1ccccc1

InChI:

InChI=1/C24H20N2O4/c1-30-19-11-9-18(10-12-19)22(27)20-21(17-7-3-2-4-8-17)26(24(29)23(20)28)15-16-6-5-13-25-14-16/h2-14,21,28H,15H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.625 kcal/mol

Physical Properties
Molecular Weight: 400.434 g/mol	logS: -4.42274	SlogP: 4.2306	Reactive groups: 1

Topological Properties
Globularity: 0.280174	Sterimol/B1: 3.97204	Sterimol/B2: 5.41068	Sterimol/B3: 6.71033
Sterimol/B4: 8.10438	Sterimol/L: 13.732

Surface and Volume Properties
Accessible surface: 652.491	Positive charged surface: 409.944	Negative charged surface: 242.547	Volume: 381.125
Hydrophobic surface: 521.971	Hydrophilic surface: 130.52

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:

MMs01002744
CHEMDIV-ZINC06728036