MMsINC Database Search


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

MMsINC code: MMs00583608

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O=C(Nc1ccc(cc1)C(=O)N)c1cc(C)c(cc1)C

InChI:

InChI=1/C16H16N2O2/c1-10-3-4-13(9-11(10)2)16(20)18-14-7-5-12(6-8-14)15(17)19/h3-9H,1-2H3,(H2,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2349 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -4.55483	SlogP: 2.65464	Reactive groups: 0

Topological Properties
Globularity: 0.015267	Sterimol/B1: 2.23106	Sterimol/B2: 3.26782	Sterimol/B3: 3.34563
Sterimol/B4: 5.03601	Sterimol/L: 16.8083

Surface and Volume Properties
Accessible surface: 516.97	Positive charged surface: 294.659	Negative charged surface: 222.311	Volume: 263.875
Hydrophobic surface: 373.31	Hydrophilic surface: 143.66

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