MMsINC Database Search


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MMsINC code: MMs00483421

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)=38.3409 kcal/mol

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

Topological Properties
Globularity: 0.0625073	Sterimol/B1: 2.49996	Sterimol/B2: 4.39144	Sterimol/B3: 4.67983
Sterimol/B4: 5.83211	Sterimol/L: 16.0296

Surface and Volume Properties
Accessible surface: 548.141	Positive charged surface: 418.994	Negative charged surface: 129.147	Volume: 270.875
Hydrophobic surface: 265.861	Hydrophilic surface: 282.28

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

search links for this molecule:

Parent related molecule:

MMs00483420
BACHEM-ZINC02522658