MMsINC Database Search


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

MMsINC code: MMs01806660

Type: Neutral
Formula: C₂₆H₂₆N₂O₂

SMILES:

O(c1cc(ccc1)C(C)C)c1nc(nc2c1cccc2)-c1ccc(OC(C)C)cc1

InChI:

InChI=1/C26H26N2O2/c1-17(2)20-8-7-9-22(16-20)30-26-23-10-5-6-11-24(23)27-25(28-26)19-12-14-21(15-13-19)29-18(3)4/h5-18H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.261 kcal/mol

Physical Properties
Molecular Weight: 398.506 g/mol	logS: -9.12321	SlogP: 6.9997	Reactive groups: 0

Topological Properties
Globularity: 0.0651806	Sterimol/B1: 2.15479	Sterimol/B2: 2.20749	Sterimol/B3: 5.94441
Sterimol/B4: 12.5943	Sterimol/L: 17.5814

Surface and Volume Properties
Accessible surface: 717.597	Positive charged surface: 448.045	Negative charged surface: 259.603	Volume: 405
Hydrophobic surface: 603.784	Hydrophilic surface: 113.813

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.