MMsINC Database Search


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MMsINC code: MMs03724423

Type: Neutral
Formula: C₈H₁₉N₂O₂+

SMILES:

O(CC[N+](CC)(CC)C)C(=O)N

InChI:

InChI=1/C8H18N2O2/c1-4-10(3,5-2)6-7-12-8(9)11/h4-7H2,1-3H3,(H-,9,11)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.162 kcal/mol

Physical Properties
Molecular Weight: 175.252 g/mol	logS: -0.36785	SlogP: 0.5681	Reactive groups: 0

Topological Properties
Globularity: 0.196115	Sterimol/B1: 2.09724	Sterimol/B2: 2.52227	Sterimol/B3: 4.07362
Sterimol/B4: 5.54003	Sterimol/L: 11.8422

Surface and Volume Properties
Accessible surface: 377.171	Positive charged surface: 294.766	Negative charged surface: 82.4052	Volume: 181.875
Hydrophobic surface: 199.793	Hydrophilic surface: 177.378

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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Ions/Tautomers related molecules: no related molecules available.