MMsINC Database Search


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

MMsINC code: MMs03377607

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

OC(=O)CCc1ccccc1-c1ccccc1CCN

InChI:

InChI=1/C17H19NO2/c18-12-11-14-6-2-4-8-16(14)15-7-3-1-5-13(15)9-10-17(19)20/h1-8H,9-12,18H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5267 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.45044	SlogP: 2.87194	Reactive groups: 0

Topological Properties
Globularity: 0.450205	Sterimol/B1: 2.5178	Sterimol/B2: 3.48642	Sterimol/B3: 5.04723
Sterimol/B4: 9.21832	Sterimol/L: 12.5509

Surface and Volume Properties
Accessible surface: 498.784	Positive charged surface: 324.604	Negative charged surface: 173.409	Volume: 276.25
Hydrophobic surface: 339.162	Hydrophilic surface: 159.622

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.