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MMsINC code: MMs00483162

Type: Ionized
Formula: C₁₀H₂₁N₄O₄+

SMILES:

O=C(NC(CCCCNC(=O)C[NH3+])C(=O)[O-])C[NH3+]

InChI:

InChI=1/C10H20N4O4/c11-5-8(15)13-4-2-1-3-7(10(17)18)14-9(16)6-12/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)=33.5363 kcal/mol

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

Topological Properties
Globularity: 0.0499448	Sterimol/B1: 3.08872	Sterimol/B2: 3.70199	Sterimol/B3: 5.12477
Sterimol/B4: 5.21692	Sterimol/L: 15.9209

Surface and Volume Properties
Accessible surface: 533.89	Positive charged surface: 415.669	Negative charged surface: 118.222	Volume: 250.625
Hydrophobic surface: 202.738	Hydrophilic surface: 331.152

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

search links for this molecule:

Parent related molecule:

MMs00483161
BACHEM-ZINC02392318