MMsINC Database Search


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

MMsINC code: MMs02654313

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8987 kcal/mol

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

Topological Properties
Globularity: 0.0620786	Sterimol/B1: 3.20639	Sterimol/B2: 3.43484	Sterimol/B3: 3.46242
Sterimol/B4: 10.7249	Sterimol/L: 15.6218

Surface and Volume Properties
Accessible surface: 620.85	Positive charged surface: 376.602	Negative charged surface: 244.248	Volume: 345.125
Hydrophobic surface: 503.067	Hydrophilic surface: 117.783

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.