MMsINC Database Search


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MMsINC code: MMs03417632

Type: Neutral
Formula: C₈H₁₉N₂O₂+

SMILES:

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

InChI:

InChI=1/C8H18N2O2/c1-5-9-8(11)12-7-6-10(2,3)4/h5-7H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8198 kcal/mol

Physical Properties
Molecular Weight: 175.252 g/mol	logS: 0.06535	SlogP: 0.4387	Reactive groups: 0

Topological Properties
Globularity: 0.0879464	Sterimol/B1: 2.90893	Sterimol/B2: 3.36644	Sterimol/B3: 3.56764
Sterimol/B4: 4.59269	Sterimol/L: 13.3811

Surface and Volume Properties
Accessible surface: 406.659	Positive charged surface: 357.55	Negative charged surface: 49.1093	Volume: 191.25
Hydrophobic surface: 277.893	Hydrophilic surface: 128.766

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.