MMsINC Database Search


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MMsINC code: MMs01777619

Type: Neutral
Formula: C₁₂H₁₇N₂O₂+

SMILES:

O=C(N)c1cc[n+](cc1)CC(=O)C(C)(C)C

InChI:

InChI=1/C12H16N2O2/c1-12(2,3)10(15)8-14-6-4-9(5-7-14)11(13)16/h4-7H,8H2,1-3H3,(H-,13,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3158 kcal/mol

Physical Properties
Molecular Weight: 221.28 g/mol	logS: -1.1925	SlogP: 0.9546	Reactive groups: 1

Topological Properties
Globularity: 0.0823078	Sterimol/B1: 2.08569	Sterimol/B2: 3.45591	Sterimol/B3: 4.1501
Sterimol/B4: 4.74571	Sterimol/L: 13.9567

Surface and Volume Properties
Accessible surface: 449.573	Positive charged surface: 303.879	Negative charged surface: 145.693	Volume: 225.25
Hydrophobic surface: 241.098	Hydrophilic surface: 208.475

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.