MMsINC Database Search


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

MMsINC code: MMs00134843

Type: Neutral
Formula: C₂₀H₁₇NO₃

SMILES:

O1CCOc2c1cc(NC(=O)Cc1c3c(ccc1)cccc3)cc2

InChI:

InChI=1/C20H17NO3/c22-20(12-15-6-3-5-14-4-1-2-7-17(14)15)21-16-8-9-18-19(13-16)24-11-10-23-18/h1-9,13H,10-12H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.654 kcal/mol

Physical Properties
Molecular Weight: 319.36 g/mol	logS: -5.54382	SlogP: 3.79217	Reactive groups: 0

Topological Properties
Globularity: 0.0815684	Sterimol/B1: 2.44308	Sterimol/B2: 3.42845	Sterimol/B3: 4.27846
Sterimol/B4: 7.27367	Sterimol/L: 16.2641

Surface and Volume Properties
Accessible surface: 569.629	Positive charged surface: 360.17	Negative charged surface: 200.618	Volume: 305.375
Hydrophobic surface: 516.54	Hydrophilic surface: 53.089

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.