MMsINC Database Search


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

MMsINC code: MMs02979814

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

Oc1ccc(NC(=O)c2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C15H15NO2/c1-10-3-4-12(9-11(10)2)15(18)16-13-5-7-14(17)8-6-13/h3-9,17H,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1013 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.94076	SlogP: 3.26134	Reactive groups: 0

Topological Properties
Globularity: 0.016433	Sterimol/B1: 2.50359	Sterimol/B2: 2.78999	Sterimol/B3: 3.15733
Sterimol/B4: 4.97974	Sterimol/L: 15.7675

Surface and Volume Properties
Accessible surface: 486.034	Positive charged surface: 277.965	Negative charged surface: 208.069	Volume: 242
Hydrophobic surface: 396.488	Hydrophilic surface: 89.546

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.