MMsINC Database Search


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MMsINC code: MMs01724726

Type: Neutral
Formula: C₇H₁₇N₂O₂+

SMILES:

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

InChI:

InChI=1/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9994 kcal/mol

Physical Properties
Molecular Weight: 161.225 g/mol	logS: -0.04064	SlogP: 0.1764	Reactive groups: 0

Topological Properties
Globularity: 0.237399	Sterimol/B1: 2.29924	Sterimol/B2: 2.90608	Sterimol/B3: 3.6678
Sterimol/B4: 6.11163	Sterimol/L: 10.0304

Surface and Volume Properties
Accessible surface: 362.28	Positive charged surface: 303.506	Negative charged surface: 58.774	Volume: 169.75
Hydrophobic surface: 187.87	Hydrophilic surface: 174.41

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.