MMsINC Database Search


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MMsINC code: MMs02799315

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

O(C)c1ccccc1C(=O)Nc1ccc(nc1)NC(=O)C1CC1

InChI:

InChI=1/C17H17N3O3/c1-23-14-5-3-2-4-13(14)17(22)19-12-8-9-15(18-10-12)20-16(21)11-6-7-11/h2-5,8-11H,6-7H2,1H3,(H,19,22)(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.991 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -2.96932	SlogP: 2.691	Reactive groups: 0

Topological Properties
Globularity: 0.0189781	Sterimol/B1: 2.51866	Sterimol/B2: 2.62892	Sterimol/B3: 3.49999
Sterimol/B4: 7.43099	Sterimol/L: 18.4742

Surface and Volume Properties
Accessible surface: 574.659	Positive charged surface: 394.399	Negative charged surface: 180.261	Volume: 296.75
Hydrophobic surface: 438.843	Hydrophilic surface: 135.816

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.