MMsINC Database Search


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

MMsINC code: MMs01524863

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O(C(=O)COc1cc(C)c(cc1)C)c1c2nc(ccc2ccc1)C

InChI:

InChI=1/C20H19NO3/c1-13-7-10-17(11-14(13)2)23-12-19(22)24-18-6-4-5-16-9-8-15(3)21-20(16)18/h4-11H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.88 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -5.42553	SlogP: 4.14446	Reactive groups: 0

Topological Properties
Globularity: 0.0601345	Sterimol/B1: 3.208	Sterimol/B2: 5.13589	Sterimol/B3: 5.34098
Sterimol/B4: 5.61806	Sterimol/L: 17.5192

Surface and Volume Properties
Accessible surface: 610.981	Positive charged surface: 355.821	Negative charged surface: 249.824	Volume: 318.375
Hydrophobic surface: 560.423	Hydrophilic surface: 50.558

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.