MMsINC Database Search


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

MMsINC code: MMs00613943

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O=C(N1CC(CC(C1)C)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H22N2O2/c1-11-8-12(2)10-18(9-11)16(20)14-4-6-15(7-5-14)17-13(3)19/h4-7,11-12H,8-10H2,1-3H3,(H,17,19)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6627 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -2.79216	SlogP: 2.7631	Reactive groups: 0

Topological Properties
Globularity: 0.0653268	Sterimol/B1: 2.2432	Sterimol/B2: 3.08924	Sterimol/B3: 4.87546
Sterimol/B4: 6.06904	Sterimol/L: 15.574

Surface and Volume Properties
Accessible surface: 524.361	Positive charged surface: 351.606	Negative charged surface: 172.755	Volume: 277.875
Hydrophobic surface: 403.758	Hydrophilic surface: 120.603

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.