MMsINC Database Search


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MMsINC code: MMs00895709

Type: Neutral
Formula: C₂₃H₁₉N₃O₄

SMILES:

O(C)c1ccccc1NC(=O)C1=NN(C(=O)c2c1cccc2)c1cc(OC)ccc1

InChI:

InChI=1/C23H19N3O4/c1-29-16-9-7-8-15(14-16)26-23(28)18-11-4-3-10-17(18)21(25-26)22(27)24-19-12-5-6-13-20(19)30-2/h3-14H,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.934 kcal/mol

Physical Properties
Molecular Weight: 401.422 g/mol	logS: -6.00651	SlogP: 3.707	Reactive groups: 0

Topological Properties
Globularity: 0.0583689	Sterimol/B1: 2.22931	Sterimol/B2: 2.25905	Sterimol/B3: 4.82519
Sterimol/B4: 12.4412	Sterimol/L: 15.5169

Surface and Volume Properties
Accessible surface: 667.914	Positive charged surface: 435.845	Negative charged surface: 232.069	Volume: 371.875
Hydrophobic surface: 583.98	Hydrophilic surface: 83.934

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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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Ions/Tautomers related molecules: no related molecules available.