MMsINC Database Search


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

MMsINC code: MMs00919872

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

o1nc(cc1-c1ccc(OC)cc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C17H20N2O3/c1-21-14-9-7-12(8-10-14)16-11-15(19-22-16)17(20)18-13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7743 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -4.24698	SlogP: 3.4127	Reactive groups: 0

Topological Properties
Globularity: 0.0216064	Sterimol/B1: 2.5268	Sterimol/B2: 3.05477	Sterimol/B3: 3.39712
Sterimol/B4: 5.19686	Sterimol/L: 19.9357

Surface and Volume Properties
Accessible surface: 570.423	Positive charged surface: 386.996	Negative charged surface: 183.427	Volume: 293.375
Hydrophobic surface: 486.407	Hydrophilic surface: 84.016

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.