MMsINC Database Search


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

MMsINC code: MMs00619528

Type: Neutral
Formula: C₂₁H₁₉NO₂

SMILES:

Oc1ccc(cc1NC(=O)C(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C21H19NO2/c1-15-12-13-19(23)18(14-15)22-21(24)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,20,23H,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.156 kcal/mol

Physical Properties
Molecular Weight: 317.388 g/mol	logS: -5.17077	SlogP: 4.47122	Reactive groups: 0

Topological Properties
Globularity: 0.214689	Sterimol/B1: 3.28516	Sterimol/B2: 3.83865	Sterimol/B3: 5.87436
Sterimol/B4: 7.58627	Sterimol/L: 13.4837

Surface and Volume Properties
Accessible surface: 587.914	Positive charged surface: 342.514	Negative charged surface: 245.4	Volume: 318.125
Hydrophobic surface: 519.364	Hydrophilic surface: 68.55

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.