MMsINC Database Search


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

MMsINC code: MMs02804336

Type: Neutral
Formula: C₂₅H₂₆N₂O₄

SMILES:

O(C)c1ccc(cc1)CN(C(=O)Cc1ccccc1)CC(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C25H26N2O4/c1-30-22-12-8-20(9-13-22)17-27(25(29)16-19-6-4-3-5-7-19)18-24(28)26-21-10-14-23(31-2)15-11-21/h3-15H,16-18H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.654 kcal/mol

Physical Properties
Molecular Weight: 418.493 g/mol	logS: -5.35158	SlogP: 4.18017	Reactive groups: 0

Topological Properties
Globularity: 0.047361	Sterimol/B1: 2.0356	Sterimol/B2: 2.93313	Sterimol/B3: 3.99639
Sterimol/B4: 13.6788	Sterimol/L: 18.8109

Surface and Volume Properties
Accessible surface: 741.372	Positive charged surface: 490.6	Negative charged surface: 250.772	Volume: 414.5
Hydrophobic surface: 654.725	Hydrophilic surface: 86.647

Pharmacophoric Properties
Hydrogen bond donors: 1	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.