MMsINC Database Search


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MMsINC code: MMs01116996

Type: Neutral
Formula: C₂₄H₁₉N₃O₃

SMILES:

O(C)c1ccccc1N=Nc1cc(C(=O)Nc2ccccc2)c(O)c2c1cccc2

InChI:

InChI=1/C24H19N3O3/c1-30-22-14-8-7-13-20(22)26-27-21-15-19(23(28)18-12-6-5-11-17(18)21)24(29)25-16-9-3-2-4-10-16/h2-15,28H,1H3,(H,25,29)/b27-26+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.086 kcal/mol

Physical Properties
Molecular Weight: 397.434 g/mol	logS: -6.81398	SlogP: 6.2217	Reactive groups: 0

Topological Properties
Globularity: 0.0132621	Sterimol/B1: 1.969	Sterimol/B2: 2.61553	Sterimol/B3: 2.92098
Sterimol/B4: 12.972	Sterimol/L: 16.8509

Surface and Volume Properties
Accessible surface: 686.091	Positive charged surface: 397.02	Negative charged surface: 276.849	Volume: 378.5
Hydrophobic surface: 616.76	Hydrophilic surface: 69.331

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.