MMsINC Database Search


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

MMsINC code: MMs00520460

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O=C1CC(Cc2[nH]c(C(OC)=O)c(c12)C)c1ccc(N(C)C)cc1

InChI:

InChI=1/C19H22N2O3/c1-11-17-15(20-18(11)19(23)24-4)9-13(10-16(17)22)12-5-7-14(8-6-12)21(2)3/h5-8,13,20H,9-10H2,1-4H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5665 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -2.67818	SlogP: 3.08839	Reactive groups: 0

Topological Properties
Globularity: 0.0511873	Sterimol/B1: 2.86987	Sterimol/B2: 3.29592	Sterimol/B3: 4.09189
Sterimol/B4: 7.31766	Sterimol/L: 18.3794

Surface and Volume Properties
Accessible surface: 590.934	Positive charged surface: 440.718	Negative charged surface: 150.216	Volume: 321.25
Hydrophobic surface: 485.744	Hydrophilic surface: 105.19

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.