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MMsINC code: MMs03133593

Type: Ionized
Formula: C₁₂H₂₆N₃O₃+

SMILES:

O=C(NC(CC(C)C)C(=O)[O-])C([NH3+])CCCC[NH3+]

InChI:

InChI=1/C12H25N3O3/c1-8(2)7-10(12(17)18)15-11(16)9(14)5-3-4-6-13/h8-10H,3-7,13-14H2,1-2H3,(H,15,16)(H,17,18)/p+1/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3609 kcal/mol

Physical Properties
Molecular Weight: 260.358 g/mol	logS: -1.51807	SlogP: -2.7101	Reactive groups: 0

Topological Properties
Globularity: 0.0519182	Sterimol/B1: 2.43126	Sterimol/B2: 2.5388	Sterimol/B3: 4.74631
Sterimol/B4: 6.55227	Sterimol/L: 17.1313

Surface and Volume Properties
Accessible surface: 537.039	Positive charged surface: 416.779	Negative charged surface: 120.261	Volume: 272.5
Hydrophobic surface: 269.937	Hydrophilic surface: 267.102

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

MMs03133592
PUBCHEM-ZINC04556679