MMsINC Database Search


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MMsINC code: MMs03394324

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(C(=O)CNC(=O)C1CCCCC1)CC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H22N2O4/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/h4-5,8-10,13,20H,1-3,6-7,11-12H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.391 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -4.41495	SlogP: 2.5903	Reactive groups: 1

Topological Properties
Globularity: 0.0128769	Sterimol/B1: 2.46475	Sterimol/B2: 2.75013	Sterimol/B3: 3.35207
Sterimol/B4: 5.85221	Sterimol/L: 21.4287

Surface and Volume Properties
Accessible surface: 629.889	Positive charged surface: 405.749	Negative charged surface: 218.297	Volume: 328.75
Hydrophobic surface: 467.083	Hydrophilic surface: 162.806

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.