MMsINC Database Search


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MMsINC code: MMs02387825

Type: Ionized
Formula: C₁₄H₃₄N₂O₄+2

SMILES:

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

InChI:

InChI=1/C14H32N2O4/c17-11-7-15(8-12-18)5-3-1-2-4-6-16(9-13-19)10-14-20/h17-20H,1-14H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4034 kcal/mol

Physical Properties
Molecular Weight: 294.436 g/mol	logS: 0.66554	SlogP: -3.7142	Reactive groups: 0

Topological Properties
Globularity: 0.0797885	Sterimol/B1: 2.98029	Sterimol/B2: 3.81709	Sterimol/B3: 4.96255
Sterimol/B4: 5.22475	Sterimol/L: 16.6671

Surface and Volume Properties
Accessible surface: 611.413	Positive charged surface: 567.307	Negative charged surface: 44.1051	Volume: 317.625
Hydrophobic surface: 417.258	Hydrophilic surface: 194.155

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

search links for this molecule:

Parent related molecule:

MMs02387824
NCID-ZINC04429887