MMsINC Database Search


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MMsINC code: MMs03719715

Type: Neutral
Formula: C₁₁H₁₇N₂O₂+

SMILES:

O([n+]1c(cc(cc1C)C)C)C(=O)N(C)C

InChI:

InChI=1/C11H17N2O2/c1-8-6-9(2)13(10(3)7-8)15-11(14)12(4)5/h6-7H,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3068 kcal/mol

Physical Properties
Molecular Weight: 209.269 g/mol	logS: -1.26085	SlogP: 1.00956	Reactive groups: 0

Topological Properties
Globularity: 0.109401	Sterimol/B1: 3.37312	Sterimol/B2: 3.69812	Sterimol/B3: 4.6975
Sterimol/B4: 4.69989	Sterimol/L: 12.5799

Surface and Volume Properties
Accessible surface: 436.065	Positive charged surface: 323.413	Negative charged surface: 112.652	Volume: 215.125
Hydrophobic surface: 410.424	Hydrophilic surface: 25.641

Pharmacophoric Properties
Hydrogen bond donors: 0	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.