MMsINC Database Search


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

MMsINC code: MMs03408562

Type: Neutral
Formula: C₁₆H₂₁N₅

SMILES:

n1c(N)c2c3cc(n(c3ccc2nc1N)C(CC)(C)C)C

InChI:

InChI=1/C16H21N5/c1-5-16(3,4)21-9(2)8-10-12(21)7-6-11-13(10)14(17)20-15(18)19-11/h6-8H,5H2,1-4H3,(H4,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0153 kcal/mol

Physical Properties
Molecular Weight: 283.379 g/mol	logS: -4.16988	SlogP: 3.51392	Reactive groups: 0

Topological Properties
Globularity: 0.0543932	Sterimol/B1: 2.52637	Sterimol/B2: 4.04825	Sterimol/B3: 4.70892
Sterimol/B4: 5.59986	Sterimol/L: 15.1584

Surface and Volume Properties
Accessible surface: 494.961	Positive charged surface: 324.347	Negative charged surface: 159.709	Volume: 279.75
Hydrophobic surface: 269.192	Hydrophilic surface: 225.769

Pharmacophoric Properties
Hydrogen bond donors: 2	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.