MMsINC Database Search


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

MMsINC code: MMs02640573

Type: Neutral
Formula: C₁₅H₂₀N₄O

SMILES:

O=C(Nc1ccc(N(C)C)cc1)c1cn(nc1C)CC

InChI:

InChI=1/C15H20N4O/c1-5-19-10-14(11(2)17-19)15(20)16-12-6-8-13(9-7-12)18(3)4/h6-10H,5H2,1-4H3,(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6101 kcal/mol

Physical Properties
Molecular Weight: 272.352 g/mol	logS: -2.25293	SlogP: 2.79612	Reactive groups: 0

Topological Properties
Globularity: 0.0238371	Sterimol/B1: 2.39118	Sterimol/B2: 2.7103	Sterimol/B3: 3.53923
Sterimol/B4: 6.20294	Sterimol/L: 17.4649

Surface and Volume Properties
Accessible surface: 548.325	Positive charged surface: 398.556	Negative charged surface: 149.769	Volume: 278.875
Hydrophobic surface: 465.45	Hydrophilic surface: 82.875

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.