MMsINC Database Search


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

MMsINC code: MMs01499677

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(C(=O)c1ccccc1NC(=O)c1ccccc1)CC(=O)NC(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.963 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -4.8908	SlogP: 3.0104	Reactive groups: 0

Topological Properties
Globularity: 0.0328844	Sterimol/B1: 2.31778	Sterimol/B2: 4.91276	Sterimol/B3: 5.895
Sterimol/B4: 6.92184	Sterimol/L: 17.8759

Surface and Volume Properties
Accessible surface: 644.467	Positive charged surface: 395.636	Negative charged surface: 248.83	Volume: 345.25
Hydrophobic surface: 504.274	Hydrophilic surface: 140.193

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.