MMsINC Database Search


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

MMsINC code: MMs00152617

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O=C1N(C(CC(C)C)C(=O)Nc2ccc(cc2)C(=O)C)C(=O)c2c1cccc2

InChI:

InChI=1/C22H22N2O4/c1-13(2)12-19(20(26)23-16-10-8-15(9-11-16)14(3)25)24-21(27)17-6-4-5-7-18(17)22(24)28/h4-11,13,19H,12H2,1-3H3,(H,23,26)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8614 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -5.80285	SlogP: 3.5386	Reactive groups: 0

Topological Properties
Globularity: 0.0876266	Sterimol/B1: 2.26147	Sterimol/B2: 2.37738	Sterimol/B3: 5.89688
Sterimol/B4: 9.55137	Sterimol/L: 16.6307

Surface and Volume Properties
Accessible surface: 648.75	Positive charged surface: 360.228	Negative charged surface: 288.522	Volume: 361.75
Hydrophobic surface: 486.555	Hydrophilic surface: 162.195

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.