MMsINC Database Search


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MMsINC code: MMs03025856

Type: Neutral
Formula: C₈H₁₉N₂O₂+

SMILES:

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

InChI:

InChI=1/C8H19N2O2/c1-9(2)8(11)12-7-6-10(3,4)5/h6-7H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9256 kcal/mol

Physical Properties
Molecular Weight: 175.252 g/mol	logS: 0.49855	SlogP: 0.3908	Reactive groups: 0

Topological Properties
Globularity: 0.119036	Sterimol/B1: 3.26627	Sterimol/B2: 3.34237	Sterimol/B3: 3.74634
Sterimol/B4: 3.93024	Sterimol/L: 11.9596

Surface and Volume Properties
Accessible surface: 391.183	Positive charged surface: 368.784	Negative charged surface: 22.3992	Volume: 190.75
Hydrophobic surface: 309.364	Hydrophilic surface: 81.819

Pharmacophoric Properties
Hydrogen bond donors: 0	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.