MMsINC Database Search


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

MMsINC code: MMs01232952

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O1CCN(CC1)c1nc(nc2c1cccc2)Nc1cc(ccc1C)C

InChI:

InChI=1/C20H22N4O/c1-14-7-8-15(2)18(13-14)22-20-21-17-6-4-3-5-16(17)19(23-20)24-9-11-25-12-10-24/h3-8,13H,9-12H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.717 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -5.52102	SlogP: 3.82684	Reactive groups: 0

Topological Properties
Globularity: 0.070302	Sterimol/B1: 3.06609	Sterimol/B2: 4.35055	Sterimol/B3: 4.62079
Sterimol/B4: 7.46062	Sterimol/L: 15.0181

Surface and Volume Properties
Accessible surface: 594.61	Positive charged surface: 413.663	Negative charged surface: 177.34	Volume: 331.5
Hydrophobic surface: 535.461	Hydrophilic surface: 59.149

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.