MMsINC Database Search


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

MMsINC code: MMs00233755

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O=C1NCCN(Cc2c3c(ccc2)cccc3)C1CC(OCC)=O

InChI:

InChI=1/C19H22N2O3/c1-2-24-18(22)12-17-19(23)20-10-11-21(17)13-15-8-5-7-14-6-3-4-9-16(14)15/h3-9,17H,2,10-13H2,1H3,(H,20,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.811 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -4.07292	SlogP: 2.3598	Reactive groups: 1

Topological Properties
Globularity: 0.115292	Sterimol/B1: 3.32372	Sterimol/B2: 3.59273	Sterimol/B3: 3.90172
Sterimol/B4: 7.5424	Sterimol/L: 15.5384

Surface and Volume Properties
Accessible surface: 562.866	Positive charged surface: 371.61	Negative charged surface: 182.601	Volume: 317.375
Hydrophobic surface: 453.974	Hydrophilic surface: 108.892

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00233756
ASINEX-ZINC01236684