MMsINC Database Search


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MMsINC code: MMs01657201

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(C(=O)c1n(ccc1)C)CC(=O)c1ccc(cc1)CCCNC(=O)C

InChI:

InChI=1/C19H22N2O4/c1-14(22)20-11-3-5-15-7-9-16(10-8-15)18(23)13-25-19(24)17-6-4-12-21(17)2/h4,6-10,12H,3,5,11,13H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1956 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -2.77274	SlogP: 2.49267	Reactive groups: 0

Topological Properties
Globularity: 0.035737	Sterimol/B1: 2.33821	Sterimol/B2: 3.24404	Sterimol/B3: 5.28741
Sterimol/B4: 5.53039	Sterimol/L: 22.471

Surface and Volume Properties
Accessible surface: 653.456	Positive charged surface: 412.29	Negative charged surface: 241.165	Volume: 336.25
Hydrophobic surface: 502.97	Hydrophilic surface: 150.486

Pharmacophoric Properties
Hydrogen bond donors: 1	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.