MMsINC Database Search


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

MMsINC code: MMs00803338

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O=C(Nc1cc(NC(=O)CCC)ccc1)CCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0454 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -4.2247	SlogP: 3.99647	Reactive groups: 0

Topological Properties
Globularity: 0.0220261	Sterimol/B1: 2.68906	Sterimol/B2: 3.15798	Sterimol/B3: 3.72752
Sterimol/B4: 6.19368	Sterimol/L: 21.7069

Surface and Volume Properties
Accessible surface: 622.302	Positive charged surface: 405.353	Negative charged surface: 216.949	Volume: 321.25
Hydrophobic surface: 513.523	Hydrophilic surface: 108.779

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.