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MMsINC code: MMs00885900

Type: Tautomer
Formula: C₁₈H₂₄N₆

SMILES:

[nH]1c2ncnc(NCCCN(CCCC)c3ccccc3)c2nc1

InChI:

InChI=1/C18H24N6/c1-2-3-11-24(15-8-5-4-6-9-15)12-7-10-19-17-16-18(21-13-20-16)23-14-22-17/h4-6,8-9,13-14H,2-3,7,10-12H2,1H3,(H2,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7284 kcal/mol

Physical Properties
Molecular Weight: 324.432 g/mol	logS: -4.54738	SlogP: 3.4616	Reactive groups: 0

Topological Properties
Globularity: 0.0760102	Sterimol/B1: 2.24215	Sterimol/B2: 4.33595	Sterimol/B3: 4.63774
Sterimol/B4: 9.85166	Sterimol/L: 17.4621

Surface and Volume Properties
Accessible surface: 628.413	Positive charged surface: 477.484	Negative charged surface: 150.929	Volume: 331.875
Hydrophobic surface: 459.075	Hydrophilic surface: 169.338

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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:

MMs00885899
CHEMDIV-ZINC02719659