MMsINC Database Search


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MMsINC code: MMs02799335

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1ncc(NC(=O)CCC)cc1

InChI:

InChI=1/C17H19N3O3/c1-3-4-16(21)19-13-7-10-15(18-11-13)20-17(22)12-5-8-14(23-2)9-6-12/h5-11H,3-4H2,1-2H3,(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)=84.9717 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -3.38481	SlogP: 3.0811	Reactive groups: 0

Topological Properties
Globularity: 0.012215	Sterimol/B1: 2.43348	Sterimol/B2: 2.90918	Sterimol/B3: 3.44892
Sterimol/B4: 4.79302	Sterimol/L: 21.4106

Surface and Volume Properties
Accessible surface: 596.763	Positive charged surface: 417.476	Negative charged surface: 179.287	Volume: 302.75
Hydrophobic surface: 464.306	Hydrophilic surface: 132.457

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.