MMsINC Database Search


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

MMsINC code: MMs00870551

Type: Neutral
Formula: C₂₆H₂₄N₂O₃

SMILES:

O(CCC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C26H24N2O3/c1-3-16-31-21-12-8-18(9-13-21)25-17-23(22-6-4-5-7-24(22)28-25)26(29)27-19-10-14-20(30-2)15-11-19/h4-15,17H,3,16H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.273 kcal/mol

Physical Properties
Molecular Weight: 412.489 g/mol	logS: -6.96833	SlogP: 5.9515	Reactive groups: 0

Topological Properties
Globularity: 0.0123782	Sterimol/B1: 2.32235	Sterimol/B2: 2.78379	Sterimol/B3: 3.22839
Sterimol/B4: 11.8708	Sterimol/L: 20.7184

Surface and Volume Properties
Accessible surface: 740.243	Positive charged surface: 461.795	Negative charged surface: 266.827	Volume: 405.25
Hydrophobic surface: 652.017	Hydrophilic surface: 88.226

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.