MMsINC Database Search


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MMsINC code: MMs00484124

Type: Ionized
Formula: C₁₀H₂₁N₄O₄+

SMILES:

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

InChI:

InChI=1/C10H20N4O4/c11-4-2-1-3-7(10(17)18)14-9(16)6-13-8(15)5-12/h7H,1-6,11-12H2,(H,13,15)(H,14,16)(H,17,18)/p+1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8645 kcal/mol

Physical Properties
Molecular Weight: 261.302 g/mol	logS: -0.13122	SlogP: -5.0086	Reactive groups: 0

Topological Properties
Globularity: 0.0419449	Sterimol/B1: 2.84058	Sterimol/B2: 3.53918	Sterimol/B3: 3.81519
Sterimol/B4: 5.66717	Sterimol/L: 16.9982

Surface and Volume Properties
Accessible surface: 537.648	Positive charged surface: 417.482	Negative charged surface: 120.166	Volume: 249.875
Hydrophobic surface: 197.686	Hydrophilic surface: 339.962

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

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:

MMs00484123
BACHEM-ZINC02561029