MMsINC Database Search


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MMsINC code: MMs00484129

Type: Ionized
Formula: C₁₀H₂₁N₄O₄+

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7481 kcal/mol

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

Topological Properties
Globularity: 0.0945119	Sterimol/B1: 2.5965	Sterimol/B2: 3.83265	Sterimol/B3: 4.65233
Sterimol/B4: 7.53904	Sterimol/L: 15.0671

Surface and Volume Properties
Accessible surface: 522.214	Positive charged surface: 412.572	Negative charged surface: 109.642	Volume: 250.5
Hydrophobic surface: 207.016	Hydrophilic surface: 315.198

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:

MMs00484128
BACHEM-ZINC02561038