MMsINC Database Search


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

MMsINC code: MMs00110596

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O(C)c1cc2c(cc1C(=O)Nc1ccc(OCC)cc1)cccc2

InChI:

InChI=1/C20H19NO3/c1-3-24-17-10-8-16(9-11-17)21-20(22)18-12-14-6-4-5-7-15(14)13-19(18)23-2/h4-13H,3H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.55 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -5.66072	SlogP: 4.4994	Reactive groups: 0

Topological Properties
Globularity: 0.0155205	Sterimol/B1: 2.64616	Sterimol/B2: 3.23994	Sterimol/B3: 5.02048
Sterimol/B4: 5.80201	Sterimol/L: 19.1736

Surface and Volume Properties
Accessible surface: 598.456	Positive charged surface: 385.24	Negative charged surface: 201.29	Volume: 315.625
Hydrophobic surface: 532.172	Hydrophilic surface: 66.284

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