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MMsINC code: MMs00096343

Type: Ionized
Formula: C₁₃H₂₁N₃O₂+2

SMILES:

O=[N+]([O-])c1ccccc1C[NH+]1CCC[NH+](CC1)C

InChI:

InChI=1/C13H19N3O2/c1-14-7-4-8-15(10-9-14)11-12-5-2-3-6-13(12)16(17)18/h2-3,5-6H,4,7-11H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4132 kcal/mol

Physical Properties
Molecular Weight: 251.33 g/mol	logS: -2.24628	SlogP: -0.8355	Reactive groups: 0

Topological Properties
Globularity: 0.143093	Sterimol/B1: 2.53253	Sterimol/B2: 2.83687	Sterimol/B3: 4.36969
Sterimol/B4: 6.14527	Sterimol/L: 13.6771

Surface and Volume Properties
Accessible surface: 467.844	Positive charged surface: 339.211	Negative charged surface: 128.633	Volume: 253.5
Hydrophobic surface: 356.626	Hydrophilic surface: 111.218

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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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Parent related molecule:

MMs00096342
ASINEX-ZINC00238053