MMsINC Database Search


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MMsINC code: MMs01416550

Type: Neutral
Formula: C₁₉H₂₂N₂O₅

SMILES:

O=C1N(CC(OCC(=O)NCc2ccccc2)=O)C(=O)C2C1CCCC2

InChI:

InChI=1/C19H22N2O5/c22-16(20-10-13-6-2-1-3-7-13)12-26-17(23)11-21-18(24)14-8-4-5-9-15(14)19(21)25/h1-3,6-7,14-15H,4-5,8-12H2,(H,20,22)/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3708 kcal/mol

Physical Properties
Molecular Weight: 358.394 g/mol	logS: -3.63769	SlogP: 1.2876	Reactive groups: 1

Topological Properties
Globularity: 0.0456916	Sterimol/B1: 2.20691	Sterimol/B2: 3.83191	Sterimol/B3: 4.2908
Sterimol/B4: 5.80157	Sterimol/L: 20.2386

Surface and Volume Properties
Accessible surface: 643.953	Positive charged surface: 416.469	Negative charged surface: 227.484	Volume: 336.625
Hydrophobic surface: 474.363	Hydrophilic surface: 169.59

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.