MMsINC Database Search


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MMsINC code: MMs00079527

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

O(C)c1ccc(NC(=O)c2ccccc2NC(=O)c2cccnc2)cc1

InChI:

InChI=1/C20H17N3O3/c1-26-16-10-8-15(9-11-16)22-20(25)17-6-2-3-7-18(17)23-19(24)14-5-4-12-21-13-14/h2-13H,1H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.828 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -4.1171	SlogP: 3.5948	Reactive groups: 0

Topological Properties
Globularity: 0.033613	Sterimol/B1: 2.52998	Sterimol/B2: 3.64009	Sterimol/B3: 4.56522
Sterimol/B4: 9.47057	Sterimol/L: 15.4896

Surface and Volume Properties
Accessible surface: 606.783	Positive charged surface: 394.313	Negative charged surface: 212.47	Volume: 327.625
Hydrophobic surface: 522.128	Hydrophilic surface: 84.655

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.