MMsINC Database Search


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MMsINC code: MMs02799293

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1ccc(nc1)NC(=O)C(C)C

InChI:

InChI=1/C17H19N3O3/c1-11(2)16(21)20-15-9-6-13(10-18-15)19-17(22)12-4-7-14(23-3)8-5-12/h4-11H,1-3H3,(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)=88.3214 kcal/mol

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

Topological Properties
Globularity: 0.0168133	Sterimol/B1: 2.27464	Sterimol/B2: 3.01185	Sterimol/B3: 3.2983
Sterimol/B4: 5.78629	Sterimol/L: 20.3315

Surface and Volume Properties
Accessible surface: 583.716	Positive charged surface: 403.817	Negative charged surface: 179.898	Volume: 303.5
Hydrophobic surface: 448.775	Hydrophilic surface: 134.941

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.