MMsINC Database Search


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MMsINC code: MMs02798764

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1ncc(NC(=O)C(C)C)cc1

InChI:

InChI=1/C17H19N3O3/c1-11(2)16(21)19-13-7-8-15(18-10-13)20-17(22)12-5-4-6-14(9-12)23-3/h4-11H,1-3H3,(H,19,21)(H,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8109 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -3.07136	SlogP: 2.937	Reactive groups: 0

Topological Properties
Globularity: 0.0145039	Sterimol/B1: 2.50963	Sterimol/B2: 3.44397	Sterimol/B3: 3.55391
Sterimol/B4: 4.54859	Sterimol/L: 20.0867

Surface and Volume Properties
Accessible surface: 585.387	Positive charged surface: 401.682	Negative charged surface: 183.705	Volume: 302.75
Hydrophobic surface: 446.097	Hydrophilic surface: 139.29

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.