MMsINC Database Search


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

MMsINC code: MMs01134606

Type: Neutral
Formula: C₂₁H₂₆N₄O

SMILES:

O=C(NCCC(C)C)c1n(nc(c1)-c1n(ccc1)C)-c1cc(ccc1)C

InChI:

InChI=1/C21H26N4O/c1-15(2)10-11-22-21(26)20-14-18(19-9-6-12-24(19)4)23-25(20)17-8-5-7-16(3)13-17/h5-9,12-15H,10-11H2,1-4H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2571 kcal/mol

Physical Properties
Molecular Weight: 350.466 g/mol	logS: -4.57239	SlogP: 4.32132	Reactive groups: 0

Topological Properties
Globularity: 0.0527006	Sterimol/B1: 2.454	Sterimol/B2: 2.70802	Sterimol/B3: 4.75031
Sterimol/B4: 12.1501	Sterimol/L: 16.1929

Surface and Volume Properties
Accessible surface: 666.456	Positive charged surface: 431.348	Negative charged surface: 235.108	Volume: 364.625
Hydrophobic surface: 555.084	Hydrophilic surface: 111.372

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.