MMsINC Database Search


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

MMsINC code: MMs01563018

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(CC(=O)Nc1ccc(N(CC)CC)cc1)c1cc(ccc1)C(=O)C

InChI:

InChI=1/C20H24N2O3/c1-4-22(5-2)18-11-9-17(10-12-18)21-20(24)14-25-19-8-6-7-16(13-19)15(3)23/h6-13H,4-5,14H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.018 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -4.32579	SlogP: 3.7529	Reactive groups: 0

Topological Properties
Globularity: 0.0136109	Sterimol/B1: 2.44222	Sterimol/B2: 2.88608	Sterimol/B3: 3.35722
Sterimol/B4: 6.5886	Sterimol/L: 20.5578

Surface and Volume Properties
Accessible surface: 642.333	Positive charged surface: 404.559	Negative charged surface: 237.774	Volume: 344.5
Hydrophobic surface: 486.514	Hydrophilic surface: 155.819

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.