MMsINC Database Search


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

MMsINC code: MMs00942852

Type: Neutral
Formula: C₂₆H₂₆N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)COc3ccc(cc3C)C)c(cc1)C)cc(cc2C)C

InChI:

InChI=1/C26H26N2O3/c1-15-6-9-23(18(4)10-15)30-14-24(29)27-21-13-20(8-7-17(21)3)26-28-22-12-16(2)11-19(5)25(22)31-26/h6-13H,14H2,1-5H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.907 kcal/mol

Physical Properties
Molecular Weight: 414.505 g/mol	logS: -8.17661	SlogP: 6.0544	Reactive groups: 0

Topological Properties
Globularity: 0.0141345	Sterimol/B1: 2.35029	Sterimol/B2: 3.69611	Sterimol/B3: 4.62728
Sterimol/B4: 9.4132	Sterimol/L: 20.9486

Surface and Volume Properties
Accessible surface: 762.593	Positive charged surface: 479.702	Negative charged surface: 282.891	Volume: 414.625
Hydrophobic surface: 690.997	Hydrophilic surface: 71.596

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.