MMsINC Database Search


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MMsINC code: MMs03378144

Type: Neutral
Formula: C₇H₁₇N₂O₂+

SMILES:

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

InChI:

InChI=1/C7H16N2O2/c1-9(2,3)5-4-6-11-7(8)10/h4-6H2,1-3H3,(H-,8,10)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.5304 kcal/mol

Physical Properties
Molecular Weight: 161.225 g/mol	logS: 0.0848	SlogP: 0.178	Reactive groups: 0

Topological Properties
Globularity: 0.102446	Sterimol/B1: 2.16816	Sterimol/B2: 2.37508	Sterimol/B3: 4.06
Sterimol/B4: 4.77405	Sterimol/L: 12.9439

Surface and Volume Properties
Accessible surface: 379.509	Positive charged surface: 330.028	Negative charged surface: 49.4816	Volume: 169.875
Hydrophobic surface: 196.921	Hydrophilic surface: 182.588

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.