MMsINC Database Search


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

MMsINC code: MMs00747926

Type: Neutral
Formula: C₂₂H₂₈N₂O₄

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)C(=O)Nc1ccc(cc1)CCCC

InChI:

InChI=1/C22H28N2O4/c1-4-5-6-16-7-10-18(11-8-16)24-22(26)21(25)23-14-13-17-9-12-19(27-2)20(15-17)28-3/h7-12,15H,4-6,13-14H2,1-3H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.88 kcal/mol

Physical Properties
Molecular Weight: 384.476 g/mol	logS: -5.70925	SlogP: 3.34374	Reactive groups: 0

Topological Properties
Globularity: 0.0314667	Sterimol/B1: 2.39265	Sterimol/B2: 3.92871	Sterimol/B3: 5.40167
Sterimol/B4: 5.89984	Sterimol/L: 24.6187

Surface and Volume Properties
Accessible surface: 745.122	Positive charged surface: 540.31	Negative charged surface: 204.812	Volume: 387.375
Hydrophobic surface: 601.856	Hydrophilic surface: 143.266

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.