MMsINC Database Search


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

MMsINC code: MMs00842550

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O=C1N(C(C)C)C(CC1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C16H22N2O2/c1-12(2)18-14(8-9-15(18)19)16(20)17-11-10-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,17,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0112 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -2.54601	SlogP: 1.74467	Reactive groups: 0

Topological Properties
Globularity: 0.0716094	Sterimol/B1: 2.85221	Sterimol/B2: 3.29967	Sterimol/B3: 4.06644
Sterimol/B4: 5.84621	Sterimol/L: 16.1864

Surface and Volume Properties
Accessible surface: 542.79	Positive charged surface: 357.13	Negative charged surface: 185.66	Volume: 284.5
Hydrophobic surface: 445.175	Hydrophilic surface: 97.615

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

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.