MMsINC Database Search


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MMsINC code: MMs00421954

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

OCCNC(=O)/C(/NC(=O)c1ccccc1)=C\c1n(ccc1)C

InChI:

InChI=1/C17H19N3O3/c1-20-10-5-8-14(20)12-15(17(23)18-9-11-21)19-16(22)13-6-3-2-4-7-13/h2-8,10,12,21H,9,11H2,1H3,(H,18,23)(H,19,22)/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.754 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -2.33046	SlogP: 1.2637	Reactive groups: 0

Topological Properties
Globularity: 0.0583568	Sterimol/B1: 2.32455	Sterimol/B2: 2.68593	Sterimol/B3: 4.52245
Sterimol/B4: 9.64922	Sterimol/L: 15.9383

Surface and Volume Properties
Accessible surface: 569.447	Positive charged surface: 369.507	Negative charged surface: 199.94	Volume: 301
Hydrophobic surface: 440.992	Hydrophilic surface: 128.455

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.