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MMsINC code: MMs03924852

Type: Ionized
Formula: C₁₂H₂₆N₃O₂+

SMILES:

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

InChI:

InChI=1/C12H25N3O2/c1-3-5-7-9(13)12(17)15-10(11(14)16)8-6-4-2/h9-10H,3-8,13H2,1-2H3,(H2,14,16)(H,15,17)/p+1/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8277 kcal/mol

Physical Properties
Molecular Weight: 244.359 g/mol	logS: -2.82748	SlogP: -0.0526	Reactive groups: 0

Topological Properties
Globularity: 0.150991	Sterimol/B1: 2.41898	Sterimol/B2: 3.20034	Sterimol/B3: 5.90465
Sterimol/B4: 7.01727	Sterimol/L: 15.0246

Surface and Volume Properties
Accessible surface: 539.453	Positive charged surface: 411.724	Negative charged surface: 127.73	Volume: 269.375
Hydrophobic surface: 315.061	Hydrophilic surface: 224.392

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

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Parent related molecule:

MMs03924851
SIAL-ZINC04762776