MMsINC Database Search


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

MMsINC code: MMs03134367

Type: Neutral
Formula: C₂₂H₂₈N₂O₄

SMILES:

O(CC)c1ccc(NC(=O)N(CCc2ccccc2)CCC(OCC)=O)cc1

InChI:

InChI=1/C22H28N2O4/c1-3-27-20-12-10-19(11-13-20)23-22(26)24(17-15-21(25)28-4-2)16-14-18-8-6-5-7-9-18/h5-13H,3-4,14-17H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2466 kcal/mol

Physical Properties
Molecular Weight: 384.476 g/mol	logS: -4.14646	SlogP: 4.11507	Reactive groups: 1

Topological Properties
Globularity: 0.0476457	Sterimol/B1: 3.20093	Sterimol/B2: 3.88837	Sterimol/B3: 4.97196
Sterimol/B4: 10.8038	Sterimol/L: 19.5659

Surface and Volume Properties
Accessible surface: 738.174	Positive charged surface: 485.237	Negative charged surface: 252.938	Volume: 391
Hydrophobic surface: 622.807	Hydrophilic surface: 115.367

Pharmacophoric Properties
Hydrogen bond donors: 1	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.