MMsINC Database Search


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

MMsINC code: MMs01060016

Type: Neutral
Formula: C₂₆H₂₄N₂O₃

SMILES:

O1c2cc(ccc2OC1)CNC(=O)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1

InChI:

InChI=1/C26H24N2O3/c1-17-18(2)28(15-19-6-4-3-5-7-19)23-10-9-21(13-22(17)23)26(29)27-14-20-8-11-24-25(12-20)31-16-30-24/h3-13H,14-16H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0067 kcal/mol

Physical Properties
Molecular Weight: 412.489 g/mol	logS: -5.67968	SlogP: 5.49794	Reactive groups: 0

Topological Properties
Globularity: 0.0558891	Sterimol/B1: 2.23166	Sterimol/B2: 3.53306	Sterimol/B3: 4.25253
Sterimol/B4: 9.61583	Sterimol/L: 19.4636

Surface and Volume Properties
Accessible surface: 712.426	Positive charged surface: 429.773	Negative charged surface: 276.848	Volume: 407
Hydrophobic surface: 593.749	Hydrophilic surface: 118.677

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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.