MMsINC Database Search


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MMsINC code: MMs02125517

Type: Neutral
Formula: C₇H₁₇N₂O₂+

SMILES:

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

InChI:

InChI=1/C7H16N2O2/c1-8-7(10)11-6-5-9(2,3)4/h5-6H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0162 kcal/mol

Physical Properties
Molecular Weight: 161.225 g/mol	logS: 0.39256	SlogP: 0.0486	Reactive groups: 0

Topological Properties
Globularity: 0.119483	Sterimol/B1: 3.36139	Sterimol/B2: 3.40191	Sterimol/B3: 3.52146
Sterimol/B4: 3.96648	Sterimol/L: 11.9746

Surface and Volume Properties
Accessible surface: 374.187	Positive charged surface: 347.325	Negative charged surface: 26.8616	Volume: 172
Hydrophobic surface: 263.683	Hydrophilic surface: 110.504

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.