MMsINC Database Search


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

MMsINC code: MMs00127779

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

O(CC(=O)N1CCC(CC1)C(=O)N)c1cccc(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.792 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -2.72365	SlogP: 1.40614	Reactive groups: 0

Topological Properties
Globularity: 0.0352454	Sterimol/B1: 3.03562	Sterimol/B2: 3.85068	Sterimol/B3: 4.15967
Sterimol/B4: 5.00277	Sterimol/L: 16.885

Surface and Volume Properties
Accessible surface: 545.057	Positive charged surface: 370.541	Negative charged surface: 174.516	Volume: 288.25
Hydrophobic surface: 411.044	Hydrophilic surface: 134.013

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.