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MMsINC code: MMs01989224

Type: Neutral
Formula: C₁₇H₂₀N₃+

SMILES:

[NH2+](Cc1ncccc1)CCc1c2c([nH]c1C)cccc2

InChI:

InChI=1/C17H19N3/c1-13-15(16-7-2-3-8-17(16)20-13)9-11-18-12-14-6-4-5-10-19-14/h2-8,10,18,20H,9,11-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3137 kcal/mol

Physical Properties
Molecular Weight: 266.368 g/mol	logS: -2.42843	SlogP: 2.44379	Reactive groups: 0

Topological Properties
Globularity: 0.0453866	Sterimol/B1: 2.16422	Sterimol/B2: 2.9353	Sterimol/B3: 3.57555
Sterimol/B4: 8.01586	Sterimol/L: 16.9643

Surface and Volume Properties
Accessible surface: 550.341	Positive charged surface: 376.224	Negative charged surface: 169.455	Volume: 285.875
Hydrophobic surface: 489.181	Hydrophilic surface: 61.16

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

MMs01989225
IFLAB-ZINC02455599