MMsINC Database Search


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MMsINC code: MMs00087778

Type: Neutral
Formula: C₁₄H₂₂N₄+2

SMILES:

[nH+]1c2c(n(CC[NH+]3CCCCC3)c1N)cccc2

InChI:

InChI=1/C14H20N4/c15-14-16-12-6-2-3-7-13(12)18(14)11-10-17-8-4-1-5-9-17/h2-3,6-7H,1,4-5,8-11H2,(H2,15,16)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6467 kcal/mol

Physical Properties
Molecular Weight: 246.358 g/mol	logS: -2.62447	SlogP: 0.3728	Reactive groups: 0

Topological Properties
Globularity: 0.0730951	Sterimol/B1: 3.00949	Sterimol/B2: 3.18706	Sterimol/B3: 3.72406
Sterimol/B4: 7.07996	Sterimol/L: 14.7927

Surface and Volume Properties
Accessible surface: 494.203	Positive charged surface: 391.405	Negative charged surface: 102.798	Volume: 262
Hydrophobic surface: 361.311	Hydrophilic surface: 132.892

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

MMs00087779
ASINEX-ZINC00186855