MMsINC Database Search


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

MMsINC code: MMs00534016

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O=C(Nc1cc(C)c(cc1)C)CCC(=O)NCc1ccccc1

InChI:

InChI=1/C19H22N2O2/c1-14-8-9-17(12-15(14)2)21-19(23)11-10-18(22)20-13-16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.408 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -4.23912	SlogP: 3.60494	Reactive groups: 0

Topological Properties
Globularity: 0.0282091	Sterimol/B1: 2.50722	Sterimol/B2: 3.67477	Sterimol/B3: 3.8477
Sterimol/B4: 5.66307	Sterimol/L: 19.9218

Surface and Volume Properties
Accessible surface: 622.637	Positive charged surface: 395.108	Negative charged surface: 227.53	Volume: 319.5
Hydrophobic surface: 528.507	Hydrophilic surface: 94.13

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.