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MMsINC code: MMs02265019

Type: Ionized
Formula: C₁₁H₂₈N₂O₄+2

SMILES:

OCC[NH+](CCC[NH+](CCO)CCO)CCO

InChI:

InChI=1/C11H26N2O4/c14-8-4-12(5-9-15)2-1-3-13(6-10-16)7-11-17/h14-17H,1-11H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4201 kcal/mol

Physical Properties
Molecular Weight: 252.355 g/mol	logS: 1.27085	SlogP: -4.8845	Reactive groups: 0

Topological Properties
Globularity: 0.219563	Sterimol/B1: 3.1715	Sterimol/B2: 4.23673	Sterimol/B3: 4.23829
Sterimol/B4: 4.87227	Sterimol/L: 12.6154

Surface and Volume Properties
Accessible surface: 517.463	Positive charged surface: 493.876	Negative charged surface: 23.586	Volume: 267.25
Hydrophobic surface: 339.694	Hydrophilic surface: 177.769

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

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:

MMs02265018
NCID-ZINC01615341