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MMsINC code: MMs02251470

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O1CC(OCC1CNC(=O)c1ccccc1)CNC(=O)c1ccccc1

InChI:

InChI=1/C20H22N2O4/c23-19(15-7-3-1-4-8-15)21-11-17-13-26-18(14-25-17)12-22-20(24)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,21,23)(H,22,24)/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4948 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -3.9056	SlogP: 1.6304	Reactive groups: 0

Topological Properties
Globularity: 0.0103224	Sterimol/B1: 2.64247	Sterimol/B2: 3.10005	Sterimol/B3: 3.17167
Sterimol/B4: 5.27547	Sterimol/L: 21.8814

Surface and Volume Properties
Accessible surface: 658.084	Positive charged surface: 409.848	Negative charged surface: 248.235	Volume: 343.625
Hydrophobic surface: 559.083	Hydrophilic surface: 99.001

Pharmacophoric Properties
Hydrogen bond donors: 2	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.