MMsINC Database Search


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MMsINC code: MMs00014987

Type: Neutral
Formula: C₆H₁₅N₂O₂+

SMILES:

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

InChI:

InChI=1/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1695 kcal/mol

Physical Properties
Molecular Weight: 147.198 g/mol	logS: 0.28657	SlogP: -0.2121	Reactive groups: 0

Topological Properties
Globularity: 0.187023	Sterimol/B1: 2.17398	Sterimol/B2: 3.03749	Sterimol/B3: 4.08076
Sterimol/B4: 4.73408	Sterimol/L: 10.6732

Surface and Volume Properties
Accessible surface: 339.589	Positive charged surface: 297.204	Negative charged surface: 42.3848	Volume: 153.5
Hydrophobic surface: 172.177	Hydrophilic surface: 167.412

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.