MMsINC Database Search


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MMsINC code: MMs02347250

Type: Tautomer
Formula: C₁₆H₂₄N₄

SMILES:

n1c2c(cccc2N)c(NCCCN(CC)CC)cc1

InChI:

InChI=1/C16H24N4/c1-3-20(4-2)12-6-10-18-15-9-11-19-16-13(15)7-5-8-14(16)17/h5,7-9,11H,3-4,6,10,12,17H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1655 kcal/mol

Physical Properties
Molecular Weight: 272.396 g/mol	logS: -2.24484	SlogP: 2.9608	Reactive groups: 0

Topological Properties
Globularity: 0.0403322	Sterimol/B1: 2.66406	Sterimol/B2: 2.83508	Sterimol/B3: 4.45
Sterimol/B4: 7.04929	Sterimol/L: 16.8463

Surface and Volume Properties
Accessible surface: 564.239	Positive charged surface: 425.048	Negative charged surface: 133.941	Volume: 292.875
Hydrophobic surface: 433.455	Hydrophilic surface: 130.784

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:

Parent related molecule:

MMs02347249
NCID-ZINC01722902