MMsINC Database Search


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

MMsINC code: MMs00939758

Type: Neutral
Formula: C₂₄H₂₄N₆O

SMILES:

O=C(C)c1ccc(N2CCN(CC2)c2ncnc3n(ncc23)-c2cc(ccc2)C)cc1

InChI:

InChI=1/C24H24N6O/c1-17-4-3-5-21(14-17)30-24-22(15-27-30)23(25-16-26-24)29-12-10-28(11-13-29)20-8-6-19(7-9-20)18(2)31/h3-9,14-16H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=233.84 kcal/mol

Physical Properties
Molecular Weight: 412.497 g/mol	logS: -5.94828	SlogP: 3.65312	Reactive groups: 0

Topological Properties
Globularity: 0.0184797	Sterimol/B1: 2.33017	Sterimol/B2: 3.02004	Sterimol/B3: 3.60341
Sterimol/B4: 7.78214	Sterimol/L: 22.663

Surface and Volume Properties
Accessible surface: 697.716	Positive charged surface: 459.678	Negative charged surface: 233.603	Volume: 399.125
Hydrophobic surface: 571.983	Hydrophilic surface: 125.733

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.