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MMsINC code: MMs03163574

Type: Ionized
Formula: C₁₄H₂₆N₃O₄+

SMILES:

O(C(=O)CNC(=O)C(NC(=O)C1[NH2+]CCC1)CC(C)C)C

InChI:

InChI=1/C14H25N3O4/c1-9(2)7-11(13(19)16-8-12(18)21-3)17-14(20)10-5-4-6-15-10/h9-11,15H,4-8H2,1-3H3,(H,16,19)(H,17,20)/p+1/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2744 kcal/mol

Physical Properties
Molecular Weight: 300.379 g/mol	logS: -2.1982	SlogP: -1.4677	Reactive groups: 1

Topological Properties
Globularity: 0.0783333	Sterimol/B1: 1.969	Sterimol/B2: 3.47537	Sterimol/B3: 5.19551
Sterimol/B4: 7.14467	Sterimol/L: 16.8084

Surface and Volume Properties
Accessible surface: 579.867	Positive charged surface: 456.539	Negative charged surface: 123.328	Volume: 301.125
Hydrophobic surface: 394.491	Hydrophilic surface: 185.376

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03163573
PUBCHEM-ZINC04725755