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MMsINC code: MMs03924746

Type: Ionized
Formula: C₁₃H₂₀N₃O₂+

SMILES:

O=C(N)C(NC(=O)C([NH3+])CC)Cc1ccccc1

InChI:

InChI=1/C13H19N3O2/c1-2-10(14)13(18)16-11(12(15)17)8-9-6-4-3-5-7-9/h3-7,10-11H,2,8,14H2,1H3,(H2,15,17)(H,16,18)/p+1/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2719 kcal/mol

Physical Properties
Molecular Weight: 250.322 g/mol	logS: -2.06699	SlogP: -0.78033	Reactive groups: 0

Topological Properties
Globularity: 0.191462	Sterimol/B1: 2.73897	Sterimol/B2: 2.98275	Sterimol/B3: 4.51011
Sterimol/B4: 8.39054	Sterimol/L: 11.3314

Surface and Volume Properties
Accessible surface: 493.453	Positive charged surface: 332.485	Negative charged surface: 160.968	Volume: 255.75
Hydrophobic surface: 290.707	Hydrophilic surface: 202.746

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03924745
SIAL-ZINC04760505