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MMsINC code: MMs03196013

Type: Ionized
Formula: C₁₄H₂₇N₂O+

SMILES:

O=C(NC1CCCCC1)C[NH+]1CCC(CC1)C

InChI:

InChI=1/C14H26N2O/c1-12-7-9-16(10-8-12)11-14(17)15-13-5-3-2-4-6-13/h12-13H,2-11H2,1H3,(H,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2507 kcal/mol

Physical Properties
Molecular Weight: 239.383 g/mol	logS: -2.37712	SlogP: 0.7501	Reactive groups: 0

Topological Properties
Globularity: 0.0440966	Sterimol/B1: 2.70892	Sterimol/B2: 3.02652	Sterimol/B3: 3.65638
Sterimol/B4: 5.10589	Sterimol/L: 16.3251

Surface and Volume Properties
Accessible surface: 512.654	Positive charged surface: 431.414	Negative charged surface: 81.2402	Volume: 268.25
Hydrophobic surface: 432.284	Hydrophilic surface: 80.37

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

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Parent related molecule:

MMs03196012
PUBCHEM-ZINC05064301