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MMsINC code: MMs02202559

Type: Neutral
Formula: C₂₀H₁₉N₃O₄

SMILES:

O1c2c(C=C(C(=O)NCCNc3cc(NC(=O)C)ccc3)C1=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5977 kcal/mol

Physical Properties
Molecular Weight: 365.389 g/mol	logS: -4.75341	SlogP: 2.1757	Reactive groups: 0

Topological Properties
Globularity: 0.00487712	Sterimol/B1: 2.32843	Sterimol/B2: 2.55215	Sterimol/B3: 2.73246
Sterimol/B4: 6.90793	Sterimol/L: 22.0873

Surface and Volume Properties
Accessible surface: 645.955	Positive charged surface: 387.214	Negative charged surface: 258.74	Volume: 341.5
Hydrophobic surface: 479.954	Hydrophilic surface: 166.001

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.