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MMsINC code: MMs00885886

Type: Neutral
Formula: C₁₅H₂₆N₆+2

SMILES:

[nH+]1c2ncnc(NCCC[NH+]3CC(CC(C3)C)C)c2[nH]c1

InChI:

InChI=1/C15H24N6/c1-11-6-12(2)8-21(7-11)5-3-4-16-14-13-15(18-9-17-13)20-10-19-14/h9-12H,3-8H2,1-2H3,(H2,16,17,18,19,20)/p+2/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4399 kcal/mol

Physical Properties
Molecular Weight: 290.415 g/mol	logS: -2.78823	SlogP: 0.1348	Reactive groups: 0

Topological Properties
Globularity: 0.0621714	Sterimol/B1: 2.2628	Sterimol/B2: 2.51376	Sterimol/B3: 5.13514
Sterimol/B4: 6.90355	Sterimol/L: 17.0122

Surface and Volume Properties
Accessible surface: 576.279	Positive charged surface: 497.678	Negative charged surface: 78.601	Volume: 303.625
Hydrophobic surface: 329.991	Hydrophilic surface: 246.288

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
Chiral centers: 2

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

MMs00885887
CHEMDIV-ZINC02719650