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MMsINC code: MMs02813531

Type: Ionized
Formula: C₁₄H₂₅N₂O₄-

SMILES:

O=C(NC(CC(C)C)C(=O)[O-])C(NC(=O)C)CC(C)C

InChI:

InChI=1/C14H26N2O4/c1-8(2)6-11(15-10(5)17)13(18)16-12(14(19)20)7-9(3)4/h8-9,11-12H,6-7H2,1-5H3,(H,15,17)(H,16,18)(H,19,20)/p-1/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6485 kcal/mol

Physical Properties
Molecular Weight: 285.364 g/mol	logS: -3.31817	SlogP: -0.182	Reactive groups: 0

Topological Properties
Globularity: 0.233375	Sterimol/B1: 2.19065	Sterimol/B2: 3.08734	Sterimol/B3: 6.54141
Sterimol/B4: 8.06512	Sterimol/L: 12.7781

Surface and Volume Properties
Accessible surface: 554.707	Positive charged surface: 357.823	Negative charged surface: 196.884	Volume: 292.75
Hydrophobic surface: 338.111	Hydrophilic surface: 216.596

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

search links for this molecule:

Parent related molecule:

MMs02813530
PUBCHEM-ZINC01532225