MMsINC Database Search


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

MMsINC code: MMs00178150

Type: Neutral
Formula: C₁₉H₂₄N₂O₂

SMILES:

o1nc(cc1-c1ccc(cc1)C)C(=O)N1C(CC(CC1C)C)C

InChI:

InChI=1/C19H24N2O2/c1-12-5-7-16(8-6-12)18-11-17(20-23-18)19(22)21-14(3)9-13(2)10-15(21)4/h5-8,11,13-15H,9-10H2,1-4H3/t13-,14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.777 kcal/mol

Physical Properties
Molecular Weight: 312.413 g/mol	logS: -5.01718	SlogP: 4.29912	Reactive groups: 0

Topological Properties
Globularity: 0.0678246	Sterimol/B1: 3.19167	Sterimol/B2: 4.56094	Sterimol/B3: 4.66604
Sterimol/B4: 4.69129	Sterimol/L: 16.9987

Surface and Volume Properties
Accessible surface: 565.273	Positive charged surface: 359.673	Negative charged surface: 205.6	Volume: 313.75
Hydrophobic surface: 479.355	Hydrophilic surface: 85.918

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.