MMsINC Database Search


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

MMsINC code: MMs01086302

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(C)c1cc(ccc1OC)CCNCC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H22N2O3/c1-24-19-8-7-14(11-20(19)25-2)9-10-21-13-18(23)16-12-22-17-6-4-3-5-15(16)17/h3-8,11-12,21-22H,9-10,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.663 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -3.67676	SlogP: 3.20007	Reactive groups: 0

Topological Properties
Globularity: 0.054145	Sterimol/B1: 2.22284	Sterimol/B2: 3.80679	Sterimol/B3: 4.21638
Sterimol/B4: 7.21306	Sterimol/L: 20.8948

Surface and Volume Properties
Accessible surface: 643.442	Positive charged surface: 444.536	Negative charged surface: 192.661	Volume: 338.5
Hydrophobic surface: 531.678	Hydrophilic surface: 111.764

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