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MMsINC code: MMs03032642

Type: Ionized
Formula: C₁₁H₂₃N₄O₄+

SMILES:

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

InChI:

InChI=1/C11H22N4O4/c12-6-2-1-3-7(13)10(17)15-8(11(18)19)4-5-9(14)16/h7-8H,1-6,12-13H2,(H2,14,16)(H,15,17)(H,18,19)/p+1/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1157 kcal/mol

Physical Properties
Molecular Weight: 275.329 g/mol	logS: -0.3209	SlogP: -4.4907	Reactive groups: 0

Topological Properties
Globularity: 0.0426148	Sterimol/B1: 3.09749	Sterimol/B2: 3.41124	Sterimol/B3: 3.98996
Sterimol/B4: 6.31215	Sterimol/L: 17.165

Surface and Volume Properties
Accessible surface: 548.488	Positive charged surface: 412.009	Negative charged surface: 136.479	Volume: 264.875
Hydrophobic surface: 188.999	Hydrophilic surface: 359.489

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03032641
PUBCHEM-ZINC03645319