MMsINC Database Search


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MMsINC code: MMs01436552

Type: Neutral
Formula: C₂₀H₁₉N₃O₄

SMILES:

O(C(=O)c1ccc(NC(=O)CC#N)cc1)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C20H19N3O4/c1-14(15-5-3-2-4-6-15)22-19(25)13-27-20(26)16-7-9-17(10-8-16)23-18(24)11-12-21/h2-10,14H,11,13H2,1H3,(H,22,25)(H,23,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6047 kcal/mol

Physical Properties
Molecular Weight: 365.389 g/mol	logS: -4.49567	SlogP: 2.66848	Reactive groups: 0

Topological Properties
Globularity: 0.0237212	Sterimol/B1: 2.12717	Sterimol/B2: 2.35951	Sterimol/B3: 5.26358
Sterimol/B4: 5.5379	Sterimol/L: 23.1871

Surface and Volume Properties
Accessible surface: 673.542	Positive charged surface: 390.994	Negative charged surface: 282.547	Volume: 346.5
Hydrophobic surface: 447.003	Hydrophilic surface: 226.539

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.