MMsINC Database Search


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

MMsINC code: MMs00942862

Type: Neutral
Formula: C₂₅H₂₄N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)COc3ccc(cc3C)C)ccc1)cc(cc2C)C

InChI:

InChI=1/C25H24N2O3/c1-15-8-9-22(17(3)10-15)29-14-23(28)26-20-7-5-6-19(13-20)25-27-21-12-16(2)11-18(4)24(21)30-25/h5-13H,14H2,1-4H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.658 kcal/mol

Physical Properties
Molecular Weight: 400.478 g/mol	logS: -8.01614	SlogP: 5.74598	Reactive groups: 0

Topological Properties
Globularity: 0.0176401	Sterimol/B1: 2.41667	Sterimol/B2: 4.06544	Sterimol/B3: 4.70686
Sterimol/B4: 8.57625	Sterimol/L: 21.0545

Surface and Volume Properties
Accessible surface: 732.685	Positive charged surface: 458.96	Negative charged surface: 273.725	Volume: 397.875
Hydrophobic surface: 653.701	Hydrophilic surface: 78.984

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.