MMsINC Database Search


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

MMsINC code: MMs00796556

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(C(=O)c1ccc(cc1)CNC(=O)C(=O)Nc1ccc(cc1)C(C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8132 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -5.41353	SlogP: 3.1179	Reactive groups: 0

Topological Properties
Globularity: 0.0331724	Sterimol/B1: 2.63073	Sterimol/B2: 2.6651	Sterimol/B3: 4.83941
Sterimol/B4: 7.29872	Sterimol/L: 21.0004

Surface and Volume Properties
Accessible surface: 667.74	Positive charged surface: 439.639	Negative charged surface: 228.101	Volume: 345.125
Hydrophobic surface: 484.368	Hydrophilic surface: 183.372

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.