MMsINC Database Search


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MMsINC code: MMs00482994

Type: Ionized
Formula: C₁₂H₂₆N₃O₃+

SMILES:

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

InChI:

InChI=1/C12H25N3O3/c1-3-8(2)10(12(17)18)15-11(16)9(14)6-4-5-7-13/h8-10H,3-7,13-14H2,1-2H3,(H,15,16)(H,17,18)/p+1/t8-,9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8115 kcal/mol

Physical Properties
Molecular Weight: 260.358 g/mol	logS: -1.20462	SlogP: -2.7101	Reactive groups: 0

Topological Properties
Globularity: 0.0585304	Sterimol/B1: 2.9781	Sterimol/B2: 3.79376	Sterimol/B3: 4.74497
Sterimol/B4: 5.09582	Sterimol/L: 16.7626

Surface and Volume Properties
Accessible surface: 545.128	Positive charged surface: 416.064	Negative charged surface: 129.064	Volume: 273.125
Hydrophobic surface: 263.922	Hydrophilic surface: 281.206

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 2
Chiral centers: 3

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:

MMs00482993
BACHEM-ZINC02390916