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MMsINC code: MMs03629919

Type: Ionized
Formula: C₁₃H₂₂N₃O₃+

SMILES:

OCC([NH2+]CCCNc1ccc([N+](=O)[O-])cc1)(C)C

InChI:

InChI=1/C13H21N3O3/c1-13(2,10-17)15-9-3-8-14-11-4-6-12(7-5-11)16(18)19/h4-7,14-15,17H,3,8-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4212 kcal/mol

Physical Properties
Molecular Weight: 268.337 g/mol	logS: -2.36777	SlogP: 0.7311	Reactive groups: 0

Topological Properties
Globularity: 0.0330605	Sterimol/B1: 2.38899	Sterimol/B2: 2.75092	Sterimol/B3: 4.91561
Sterimol/B4: 5.00749	Sterimol/L: 18.7375

Surface and Volume Properties
Accessible surface: 537.953	Positive charged surface: 347.781	Negative charged surface: 190.172	Volume: 268.25
Hydrophobic surface: 342.207	Hydrophilic surface: 195.746

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs03629918
PUBCHEM-ZINC06238753