MMsINC Database Search


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MMsINC code: MMs00361956

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

O(C)c1ccc(cc1)CNC(=O)C(=O)NCc1cccnc1

InChI:

InChI=1/C16H17N3O3/c1-22-14-6-4-12(5-7-14)10-18-15(20)16(21)19-11-13-3-2-8-17-9-13/h2-9H,10-11H2,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0742 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -2.26372	SlogP: 1.5556	Reactive groups: 0

Topological Properties
Globularity: 0.0348337	Sterimol/B1: 2.8634	Sterimol/B2: 2.8707	Sterimol/B3: 4.29349
Sterimol/B4: 5.06832	Sterimol/L: 20.2862

Surface and Volume Properties
Accessible surface: 584.693	Positive charged surface: 406.357	Negative charged surface: 178.336	Volume: 286.5
Hydrophobic surface: 446.733	Hydrophilic surface: 137.96

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.