MMsINC Database Search


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MMsINC code: MMs01711539

Type: Neutral
Formula: C₁₉H₁₆N₂O₄

SMILES:

O(C(=O)CNC(=O)c1ccccc1)CC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H16N2O4/c22-17(15-10-20-16-9-5-4-8-14(15)16)12-25-18(23)11-21-19(24)13-6-2-1-3-7-13/h1-10,20H,11-12H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1724 kcal/mol

Physical Properties
Molecular Weight: 336.347 g/mol	logS: -4.32833	SlogP: 2.3238	Reactive groups: 1

Topological Properties
Globularity: 0.00244239	Sterimol/B1: 2.36806	Sterimol/B2: 2.38506	Sterimol/B3: 3.30779
Sterimol/B4: 5.10994	Sterimol/L: 21.2337

Surface and Volume Properties
Accessible surface: 611.771	Positive charged surface: 331.018	Negative charged surface: 275.202	Volume: 313.875
Hydrophobic surface: 440.181	Hydrophilic surface: 171.59

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.