MMsINC Database Search


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

MMsINC code: MMs02340911

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O=C(C)c1[nH]c2c(cccc2)c1CC(=O)NC1CCCCC1

InChI:

InChI=1/C18H22N2O2/c1-12(21)18-15(14-9-5-6-10-16(14)20-18)11-17(22)19-13-7-3-2-4-8-13/h5-6,9-10,13,20H,2-4,7-8,11H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0619 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -3.81871	SlogP: 3.36187	Reactive groups: 0

Topological Properties
Globularity: 0.0720856	Sterimol/B1: 2.47707	Sterimol/B2: 2.99493	Sterimol/B3: 4.23827
Sterimol/B4: 9.47925	Sterimol/L: 14.9946

Surface and Volume Properties
Accessible surface: 559.06	Positive charged surface: 372.066	Negative charged surface: 183.927	Volume: 302.5
Hydrophobic surface: 480.584	Hydrophilic surface: 78.476

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.