MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01607698

Type: Neutral
Formula: C₂₀H₂₄N₂O₅

SMILES:

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

InChI:

InChI=1/C20H24N2O5/c23-17(21-12-14-6-2-1-3-7-14)13-27-18(24)10-11-22-19(25)15-8-4-5-9-16(15)20(22)26/h1-3,6-7,15-16H,4-5,8-13H2,(H,21,23)/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7537 kcal/mol

Physical Properties
Molecular Weight: 372.421 g/mol	logS: -3.51961	SlogP: 1.6777	Reactive groups: 1

Topological Properties
Globularity: 0.0406421	Sterimol/B1: 3.83981	Sterimol/B2: 3.85208	Sterimol/B3: 4.18357
Sterimol/B4: 4.40604	Sterimol/L: 21.2526

Surface and Volume Properties
Accessible surface: 668.449	Positive charged surface: 435.721	Negative charged surface: 232.728	Volume: 353.125
Hydrophobic surface: 506.324	Hydrophilic surface: 162.125

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.