MMsINC Database Search


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

MMsINC code: MMs00980060

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

o1nc(cc1-c1ccc(OCC)cc1)CCCC(=O)NCc1ccccc1

InChI:

InChI=1/C22H24N2O3/c1-2-26-20-13-11-18(12-14-20)21-15-19(24-27-21)9-6-10-22(25)23-16-17-7-4-3-5-8-17/h3-5,7-8,11-15H,2,6,9-10,16H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5613 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.01611	SlogP: 4.64577	Reactive groups: 0

Topological Properties
Globularity: 0.0181891	Sterimol/B1: 3.11027	Sterimol/B2: 3.13693	Sterimol/B3: 4.046
Sterimol/B4: 5.56263	Sterimol/L: 24.8785

Surface and Volume Properties
Accessible surface: 708.728	Positive charged surface: 453.001	Negative charged surface: 255.727	Volume: 366.75
Hydrophobic surface: 605.127	Hydrophilic surface: 103.601

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.