MMsINC Database Search


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MMsINC code: MMs01514644

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O=C1N(CC(=O)NC2CC2)C(=O)NC1(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H19N3O3/c24-17(21-16-11-12-16)13-23-18(25)20(22-19(23)26,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,21,24)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7033 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -4.29524	SlogP: 2.0721	Reactive groups: 0

Topological Properties
Globularity: 0.131535	Sterimol/B1: 2.54442	Sterimol/B2: 3.9977	Sterimol/B3: 4.67383
Sterimol/B4: 8.46651	Sterimol/L: 15.9321

Surface and Volume Properties
Accessible surface: 607.429	Positive charged surface: 347.091	Negative charged surface: 260.337	Volume: 332.25
Hydrophobic surface: 449.33	Hydrophilic surface: 158.099

Pharmacophoric Properties
Hydrogen bond donors: 2	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.