MMsINC Database Search


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MMsINC code: MMs03945946

Type: Neutral
Formula: C₁₁H₁₇N₂O₂+

SMILES:

O1CC(Cc2[n+](c[nH]c2)C)C(CC)C1=O

InChI:

InChI=1/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/p+1/t8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1676 kcal/mol

Physical Properties
Molecular Weight: 209.269 g/mol	logS: -1.27892	SlogP: 0.94007	Reactive groups: 0

Topological Properties
Globularity: 0.111294	Sterimol/B1: 2.43913	Sterimol/B2: 3.06348	Sterimol/B3: 3.66325
Sterimol/B4: 5.27737	Sterimol/L: 12.1182

Surface and Volume Properties
Accessible surface: 414.647	Positive charged surface: 339.636	Negative charged surface: 75.0108	Volume: 208.875
Hydrophobic surface: 234.947	Hydrophilic surface: 179.7

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 2

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.