MMsINC Database Search


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

MMsINC code: MMs02684742

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

o1c2c(nc1-c1cc(NC(=O)CCC)c(cc1)C)cc(cc2C)C

InChI:

InChI=1/C20H22N2O2/c1-5-6-18(23)21-16-11-15(8-7-13(16)3)20-22-17-10-12(2)9-14(4)19(17)24-20/h7-11H,5-6H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5229 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -6.42185	SlogP: 5.15866	Reactive groups: 0

Topological Properties
Globularity: 0.0137146	Sterimol/B1: 2.49947	Sterimol/B2: 2.79941	Sterimol/B3: 2.83453
Sterimol/B4: 9.67802	Sterimol/L: 16.4089

Surface and Volume Properties
Accessible surface: 625.988	Positive charged surface: 411.72	Negative charged surface: 214.269	Volume: 327.25
Hydrophobic surface: 533.07	Hydrophilic surface: 92.918

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.