MMsINC Database Search


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MMsINC code: MMs00084850

Type: Tautomer
Formula: C₁₄H₂₁N₃+2

SMILES:

[nH+]1c2c(n(c1)CC[NH+]1CCCCC1)cccc2

InChI:

InChI=1/C14H19N3/c1-4-8-16(9-5-1)10-11-17-12-15-13-6-2-3-7-14(13)17/h2-3,6-7,12H,1,4-5,8-11H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2762 kcal/mol

Physical Properties
Molecular Weight: 231.343 g/mol	logS: -2.30185	SlogP: 0.7906	Reactive groups: 0

Topological Properties
Globularity: 0.0596493	Sterimol/B1: 3.1756	Sterimol/B2: 3.27521	Sterimol/B3: 3.49597
Sterimol/B4: 5.92314	Sterimol/L: 14.8528

Surface and Volume Properties
Accessible surface: 485.265	Positive charged surface: 390.793	Negative charged surface: 94.4725	Volume: 251.375
Hydrophobic surface: 390.673	Hydrophilic surface: 94.592

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

MMs00084849
ASINEX-ZINC00176115