MMsINC Database Search


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

MMsINC code: MMs01518830

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(C(=O)c1ccc(NC(=O)C)cc1)CC(=O)Nc1c(cccc1C)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.677 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -4.80865	SlogP: 3.31129	Reactive groups: 0

Topological Properties
Globularity: 0.0402651	Sterimol/B1: 2.32709	Sterimol/B2: 2.56536	Sterimol/B3: 5.19284
Sterimol/B4: 7.23969	Sterimol/L: 19.9802

Surface and Volume Properties
Accessible surface: 639.7	Positive charged surface: 388.475	Negative charged surface: 251.225	Volume: 344.125
Hydrophobic surface: 506.297	Hydrophilic surface: 133.403

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.