MMsINC Database Search


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

MMsINC code: MMs02654314

Type: Neutral
Formula: C₂₀H₂₄N₄O

SMILES:

O=C(NC(C(C)C)C)c1n(nc(c1)-c1n(ccc1)C)-c1ccccc1

InChI:

InChI=1/C20H24N4O/c1-14(2)15(3)21-20(25)19-13-17(18-11-8-12-23(18)4)22-24(19)16-9-6-5-7-10-16/h5-15H,1-4H3,(H,21,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8231 kcal/mol

Physical Properties
Molecular Weight: 336.439 g/mol	logS: -3.59701	SlogP: 4.0113	Reactive groups: 0

Topological Properties
Globularity: 0.0828984	Sterimol/B1: 2.18974	Sterimol/B2: 3.67252	Sterimol/B3: 5.38935
Sterimol/B4: 10.2866	Sterimol/L: 15.5919

Surface and Volume Properties
Accessible surface: 622.541	Positive charged surface: 378.959	Negative charged surface: 243.582	Volume: 346.25
Hydrophobic surface: 498.728	Hydrophilic surface: 123.813

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.