MMsINC Database Search


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

MMsINC code: MMs00083549

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O=C(Nc1ccccc1C(=O)N(CC)CC)c1ccccc1C

InChI:

InChI=1/C19H22N2O2/c1-4-21(5-2)19(23)16-12-8-9-13-17(16)20-18(22)15-11-7-6-10-14(15)3/h6-13H,4-5H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.352 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -4.52335	SlogP: 3.72932	Reactive groups: 0

Topological Properties
Globularity: 0.0988083	Sterimol/B1: 2.25185	Sterimol/B2: 4.90056	Sterimol/B3: 6.07899
Sterimol/B4: 6.54389	Sterimol/L: 14.395

Surface and Volume Properties
Accessible surface: 572.329	Positive charged surface: 351.822	Negative charged surface: 220.506	Volume: 318.5
Hydrophobic surface: 491.816	Hydrophilic surface: 80.513

Pharmacophoric Properties
Hydrogen bond donors: 1	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.