MMsINC Database Search


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

MMsINC code: MMs01990194

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

OC(=O)c1cc(ccc1)C(=O)N1CCN(CC1)CC(C)C

InChI:

InChI=1/C16H22N2O3/c1-12(2)11-17-6-8-18(9-7-17)15(19)13-4-3-5-14(10-13)16(20)21/h3-5,10,12H,6-9,11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6868 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -2.1719	SlogP: 1.7986	Reactive groups: 0

Topological Properties
Globularity: 0.0747787	Sterimol/B1: 2.25639	Sterimol/B2: 4.58617	Sterimol/B3: 4.73958
Sterimol/B4: 4.89269	Sterimol/L: 15.7032

Surface and Volume Properties
Accessible surface: 540.281	Positive charged surface: 371.972	Negative charged surface: 168.31	Volume: 288.375
Hydrophobic surface: 370.688	Hydrophilic surface: 169.593

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.