MMsINC Database Search


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MMsINC code: MMs01480669

Type: Neutral
Formula: C₁₈H₁₉N₃O₄

SMILES:

O(C(=O)c1ncccc1)CC(=O)N(CC(=O)Nc1ccc(cc1)C)C

InChI:

InChI=1/C18H19N3O4/c1-13-6-8-14(9-7-13)20-16(22)11-21(2)17(23)12-25-18(24)15-5-3-4-10-19-15/h3-10H,11-12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.43 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -3.19832	SlogP: 1.64392	Reactive groups: 0

Topological Properties
Globularity: 0.0435728	Sterimol/B1: 2.17035	Sterimol/B2: 2.44278	Sterimol/B3: 4.51025
Sterimol/B4: 8.46341	Sterimol/L: 19.2886

Surface and Volume Properties
Accessible surface: 636.881	Positive charged surface: 416.387	Negative charged surface: 220.494	Volume: 323.875
Hydrophobic surface: 501.359	Hydrophilic surface: 135.522

Pharmacophoric Properties
Hydrogen bond donors: 1	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.