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PUBCHEM-ZINC05957694

MMsINC code: MMs03460424

Type: Ionized
Formula: C₇H₂₀N₂O+2

SMILES:

OCC[NH2+]CCC[NH+](C)C

InChI:

InChI=1/C7H18N2O/c1-9(2)6-3-4-8-5-7-10/h8,10H,3-7H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3869 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 148.25 g/mol	logS: 0.79418	SlogP: -2.9233	Reactive groups: 0

Topological Properties
Globularity: 0.0756063	Sterimol/B1: 2.19662	Sterimol/B2: 2.62516	Sterimol/B3: 3.69489
Sterimol/B4: 4.37829	Sterimol/L: 13.2539

Surface and Volume Properties
Accessible surface: 397.744	Positive charged surface: 379.832	Negative charged surface: 17.9124	Volume: 175.75
Hydrophobic surface: 262.167	Hydrophilic surface: 135.577

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03460423
PUBCHEM-ZINC05957694