MMsINC Database Search


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

MMsINC code: MMs02644617

Type: Neutral
Formula: C₂₁H₁₉NO₂

SMILES:

O(C(=O)c1ccc(cc1)-c1ncc(cc1)CCC)c1ccccc1

InChI:

InChI=1/C21H19NO2/c1-2-6-16-9-14-20(22-15-16)17-10-12-18(13-11-17)21(23)24-19-7-4-3-5-8-19/h3-5,7-15H,2,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.739 kcal/mol

Physical Properties
Molecular Weight: 317.388 g/mol	logS: -5.82689	SlogP: 4.92027	Reactive groups: 0

Topological Properties
Globularity: 0.0244057	Sterimol/B1: 2.89437	Sterimol/B2: 3.76533	Sterimol/B3: 3.83729
Sterimol/B4: 3.87709	Sterimol/L: 21.4296

Surface and Volume Properties
Accessible surface: 616.101	Positive charged surface: 364.975	Negative charged surface: 245.662	Volume: 321.75
Hydrophobic surface: 547.804	Hydrophilic surface: 68.297

Pharmacophoric Properties
Hydrogen bond donors: 0	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.