MMsINC Database Search


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

MMsINC code: MMs01419783

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(C(=O)c1ccc(N(C)C)cc1)C(C(=O)Nc1ccc(cc1)C)C

InChI:

InChI=1/C19H22N2O3/c1-13-5-9-16(10-6-13)20-18(22)14(2)24-19(23)15-7-11-17(12-8-15)21(3)4/h5-12,14H,1-4H3,(H,20,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.743 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -4.49158	SlogP: 3.24502	Reactive groups: 0

Topological Properties
Globularity: 0.0274943	Sterimol/B1: 2.49977	Sterimol/B2: 2.83372	Sterimol/B3: 3.82266
Sterimol/B4: 7.39902	Sterimol/L: 19.7634

Surface and Volume Properties
Accessible surface: 625.776	Positive charged surface: 416.625	Negative charged surface: 209.151	Volume: 327.625
Hydrophobic surface: 537.974	Hydrophilic surface: 87.802

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.