MMsINC Database Search


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

MMsINC code: MMs01498960

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

o1cccc1Cn1c(C)c(cc1C)C(=O)COC(=O)c1ccc(N(C)C)cc1

InChI:

InChI=1/C22H24N2O4/c1-15-12-20(16(2)24(15)13-19-6-5-11-27-19)21(25)14-28-22(26)17-7-9-18(10-8-17)23(3)4/h5-12H,13-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.025 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.27675	SlogP: 4.11834	Reactive groups: 0

Topological Properties
Globularity: 0.0310171	Sterimol/B1: 2.44838	Sterimol/B2: 3.47593	Sterimol/B3: 4.72265
Sterimol/B4: 7.09841	Sterimol/L: 20.7869

Surface and Volume Properties
Accessible surface: 681.004	Positive charged surface: 432.817	Negative charged surface: 248.187	Volume: 375.125
Hydrophobic surface: 592.602	Hydrophilic surface: 88.402

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.