MMsINC Database Search


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

MMsINC code: MMs00793235

Type: Neutral
Formula: C₂₁H₂₁NO₃

SMILES:

O(CCOCC)c1cc(ccc1)C(=O)Nc1cc2c(cc1)cccc2

InChI:

InChI=1/C21H21NO3/c1-2-24-12-13-25-20-9-5-8-18(15-20)21(23)22-19-11-10-16-6-3-4-7-17(16)14-19/h3-11,14-15H,2,12-13H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1888 kcal/mol

Physical Properties
Molecular Weight: 335.403 g/mol	logS: -5.75298	SlogP: 4.5074	Reactive groups: 0

Topological Properties
Globularity: 0.0152	Sterimol/B1: 2.37984	Sterimol/B2: 2.52185	Sterimol/B3: 3.88412
Sterimol/B4: 8.76042	Sterimol/L: 19.4885

Surface and Volume Properties
Accessible surface: 647.941	Positive charged surface: 404.953	Negative charged surface: 232.728	Volume: 334.125
Hydrophobic surface: 576.853	Hydrophilic surface: 71.088

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.