MMsINC Database Search


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

MMsINC code: MMs01753634

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(C)c1ccc(cc1)CC(C(OCC)=O)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H20N2O3/c1-3-24-19(22)15(12-13-8-10-14(23-2)11-9-13)18-20-16-6-4-5-7-17(16)21-18/h4-11,15H,3,12H2,1-2H3,(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4562 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -4.16112	SlogP: 3.46087	Reactive groups: 0

Topological Properties
Globularity: 0.0924519	Sterimol/B1: 2.50783	Sterimol/B2: 4.06038	Sterimol/B3: 4.68167
Sterimol/B4: 8.49736	Sterimol/L: 16.8035

Surface and Volume Properties
Accessible surface: 599.706	Positive charged surface: 402.98	Negative charged surface: 196.726	Volume: 317.25
Hydrophobic surface: 510.713	Hydrophilic surface: 88.993

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.