MMsINC Database Search


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

MMsINC code: MMs01143990

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C(NCCCCCC)c1n(nc(c1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H25N3O/c1-2-3-4-11-16-23-22(26)21-17-20(18-12-7-5-8-13-18)24-25(21)19-14-9-6-10-15-19/h5-10,12-15,17H,2-4,11,16H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8693 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -6.30766	SlogP: 4.8494	Reactive groups: 0

Topological Properties
Globularity: 0.0188497	Sterimol/B1: 2.88782	Sterimol/B2: 2.96324	Sterimol/B3: 5.69341
Sterimol/B4: 9.16609	Sterimol/L: 19.4745

Surface and Volume Properties
Accessible surface: 687.288	Positive charged surface: 433.558	Negative charged surface: 253.73	Volume: 365.625
Hydrophobic surface: 613.981	Hydrophilic surface: 73.307

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.