MMsINC Database Search


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MMsINC code: MMs02318191

Type: Neutral
Formula: C₁₆H₂₄N₄

SMILES:

n1c2c(ccc1N)cccc2NCCCN(CC)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7247 kcal/mol

Physical Properties
Molecular Weight: 272.396 g/mol	logS: -2.5561	SlogP: 2.9608	Reactive groups: 0

Topological Properties
Globularity: 0.0419644	Sterimol/B1: 2.27149	Sterimol/B2: 4.05889	Sterimol/B3: 5.04615
Sterimol/B4: 6.53423	Sterimol/L: 15.8308

Surface and Volume Properties
Accessible surface: 569.421	Positive charged surface: 412.204	Negative charged surface: 151.161	Volume: 290.875
Hydrophobic surface: 415.786	Hydrophilic surface: 153.635

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

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Ions/Tautomers related molecules

MMs02318193
NCID-ZINC01684898