MMsINC Database Search


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

MMsINC code: MMs03669325

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

o1nc(c/2c1CC(C\C\2=N\O)(C)C)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C20H20N2O2/c1-20(2)11-17(21-23)19-16(22-24-18(19)12-20)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,23H,10-12H2,1-2H3/b21-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.922 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -5.43601	SlogP: 4.56924	Reactive groups: 0

Topological Properties
Globularity: 0.140512	Sterimol/B1: 2.35368	Sterimol/B2: 4.56356	Sterimol/B3: 4.91757
Sterimol/B4: 5.75096	Sterimol/L: 14.7657

Surface and Volume Properties
Accessible surface: 544.342	Positive charged surface: 321.997	Negative charged surface: 212.283	Volume: 315
Hydrophobic surface: 436.891	Hydrophilic surface: 107.451

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.