MMsINC Database Search


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

MMsINC code: MMs02090783

Type: Neutral
Formula: C₂₅H₂₆N₂O₄

SMILES:

O(C(=O)c1c(-c2ccc(cc2)C)c([nH]c1C)C(=O)C(=O)N(CC)c1ccccc1)CC

InChI:

InChI=1/C25H26N2O4/c1-5-27(19-10-8-7-9-11-19)24(29)23(28)22-21(18-14-12-16(3)13-15-18)20(17(4)26-22)25(30)31-6-2/h7-15,26H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.663 kcal/mol

Physical Properties
Molecular Weight: 418.493 g/mol	logS: -6.42621	SlogP: 4.71104	Reactive groups: 0

Topological Properties
Globularity: 0.0510391	Sterimol/B1: 3.07357	Sterimol/B2: 4.08707	Sterimol/B3: 4.68519
Sterimol/B4: 8.68534	Sterimol/L: 18.9694

Surface and Volume Properties
Accessible surface: 718.937	Positive charged surface: 447.791	Negative charged surface: 271.146	Volume: 411.625
Hydrophobic surface: 599.92	Hydrophilic surface: 119.017

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.