MMsINC Database Search


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MMsINC code: MMs01265787

Type: Neutral
Formula: C₁₄H₂₂N₄+2

SMILES:

[nH+]1c2n(cc1C[NH+]1C(CCCC1C)C)C=CC=N2

InChI:

InChI=1/C14H20N4/c1-11-5-3-6-12(2)18(11)10-13-9-17-8-4-7-15-14(17)16-13/h4,7-9,11-12H,3,5-6,10H2,1-2H3/p+2/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4072 kcal/mol

Physical Properties
Molecular Weight: 246.358 g/mol	logS: -2.44726	SlogP: 1.101	Reactive groups: 0

Topological Properties
Globularity: 0.166146	Sterimol/B1: 2.40974	Sterimol/B2: 2.87842	Sterimol/B3: 4.96866
Sterimol/B4: 7.37306	Sterimol/L: 13.1302

Surface and Volume Properties
Accessible surface: 475.564	Positive charged surface: 388.207	Negative charged surface: 87.3568	Volume: 262.25
Hydrophobic surface: 330.236	Hydrophilic surface: 145.328

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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

search links for this molecule:

Ions/Tautomers related molecules

MMs01265789
ENAMINE-ZINC02636220