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MMsINC code: MMs02260169

Type: Ionized
Formula: C₁₂H₃₀N₂O₄+2

SMILES:

OC(C[NH+](CC[NH+](CC(O)C)CCO)CCO)C

InChI:

InChI=1/C12H28N2O4/c1-11(17)9-13(5-7-15)3-4-14(6-8-16)10-12(2)18/h11-12,15-18H,3-10H2,1-2H3/p+2/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5635 kcal/mol

Physical Properties
Molecular Weight: 266.382 g/mol	logS: 0.8182	SlogP: -4.4976	Reactive groups: 0

Topological Properties
Globularity: 0.178828	Sterimol/B1: 2.50845	Sterimol/B2: 2.64043	Sterimol/B3: 5.80813
Sterimol/B4: 7.47631	Sterimol/L: 13.4243

Surface and Volume Properties
Accessible surface: 538.719	Positive charged surface: 470.093	Negative charged surface: 68.6267	Volume: 284.875
Hydrophobic surface: 336.836	Hydrophilic surface: 201.883

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs02260168
NCID-ZINC01608752