MMsINC Database Search


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MMsINC code: MMs03756040

Type: Neutral
Formula: C₁₃H₁₈N₃+

SMILES:

[n+]1(c2c([nH]c1)cccc2)CN1CCCCC1

InChI:

InChI=1/C13H17N3/c1-4-8-15(9-5-1)11-16-10-14-12-6-2-3-7-13(12)16/h2-3,6-7,10H,1,4-5,8-9,11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.8801 kcal/mol

Physical Properties
Molecular Weight: 216.308 g/mol	logS: -2.03174	SlogP: 2.1652	Reactive groups: 0

Topological Properties
Globularity: 0.149203	Sterimol/B1: 2.89785	Sterimol/B2: 3.37372	Sterimol/B3: 4.35788
Sterimol/B4: 5.51329	Sterimol/L: 12.4365

Surface and Volume Properties
Accessible surface: 442.842	Positive charged surface: 341.31	Negative charged surface: 101.533	Volume: 228.375
Hydrophobic surface: 375.525	Hydrophilic surface: 67.317

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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: no related molecules available.