MMsINC Database Search


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

MMsINC code: MMs00794171

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(C)c1ccc(NC(=O)Nc2ccccc2CC)cc1

InChI:

InChI=1/C16H18N2O2/c1-3-12-6-4-5-7-15(12)18-16(19)17-13-8-10-14(20-2)11-9-13/h4-11H,3H2,1-2H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7698 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.97812	SlogP: 3.90157	Reactive groups: 0

Topological Properties
Globularity: 0.0372497	Sterimol/B1: 2.43762	Sterimol/B2: 2.94443	Sterimol/B3: 3.30265
Sterimol/B4: 7.15146	Sterimol/L: 16.1466

Surface and Volume Properties
Accessible surface: 523.404	Positive charged surface: 347.039	Negative charged surface: 176.365	Volume: 272
Hydrophobic surface: 449.283	Hydrophilic surface: 74.121

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.