MMsINC Database Search


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

MMsINC code: MMs01591033

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(C(=O)c1ccccc1)CC(=O)NCC(=O)Nc1c(cc(cc1C)C)C

InChI:

InChI=1/C20H22N2O4/c1-13-9-14(2)19(15(3)10-13)22-17(23)11-21-18(24)12-26-20(25)16-7-5-4-6-8-16/h4-10H,11-12H2,1-3H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.152 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -4.73047	SlogP: 2.52356	Reactive groups: 0

Topological Properties
Globularity: 0.0249623	Sterimol/B1: 2.42886	Sterimol/B2: 2.92212	Sterimol/B3: 4.35586
Sterimol/B4: 5.80265	Sterimol/L: 21.9952

Surface and Volume Properties
Accessible surface: 660.455	Positive charged surface: 405.06	Negative charged surface: 255.395	Volume: 345.75
Hydrophobic surface: 536.921	Hydrophilic surface: 123.534

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.