MMsINC Database Search


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

MMsINC code: MMs00727980

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O1CCOc2c1cc(NC(=O)c1ccc(NC(=O)CCCC)cc1)cc2

InChI:

InChI=1/C20H22N2O4/c1-2-3-4-19(23)21-15-7-5-14(6-8-15)20(24)22-16-9-10-17-18(13-16)26-12-11-25-17/h5-10,13H,2-4,11-12H2,1H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.293 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -5.04613	SlogP: 3.8388	Reactive groups: 0

Topological Properties
Globularity: 0.01881	Sterimol/B1: 2.55091	Sterimol/B2: 2.67691	Sterimol/B3: 3.99053
Sterimol/B4: 6.37103	Sterimol/L: 22.714

Surface and Volume Properties
Accessible surface: 656.905	Positive charged surface: 452.496	Negative charged surface: 204.41	Volume: 339.375
Hydrophobic surface: 531.948	Hydrophilic surface: 124.957

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.