MMsINC Database Search


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MMsINC code: MMs02324557

Type: Neutral
Formula: C₈H₁₉N₂O₂+

SMILES:

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

InChI:

InChI=1/C8H18N2O2/c1-5-12-8(11)9-6-7-10(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)=30.1611 kcal/mol

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

Topological Properties
Globularity: 0.0676606	Sterimol/B1: 2.68923	Sterimol/B2: 3.57456	Sterimol/B3: 3.57477
Sterimol/B4: 3.68559	Sterimol/L: 14.3997

Surface and Volume Properties
Accessible surface: 413.735	Positive charged surface: 358.624	Negative charged surface: 55.1118	Volume: 189.375
Hydrophobic surface: 271.078	Hydrophilic surface: 142.657

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.