MMsINC Database Search


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MMsINC code: MMs03337784

Type: Neutral
Formula: C₁₂H₁₉N₂O₂+

SMILES:

O1CC(Cc2n(c[n+](c2)C)C)C(CC)C1=O

InChI:

InChI=1/C12H19N2O2/c1-4-11-9(7-16-12(11)15)5-10-6-13(2)8-14(10)3/h6,8-9,11H,4-5,7H2,1-3H3/q+1/t9-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4806 kcal/mol

Physical Properties
Molecular Weight: 223.296 g/mol	logS: -1.17293	SlogP: 1.30967	Reactive groups: 0

Topological Properties
Globularity: 0.0685634	Sterimol/B1: 2.99547	Sterimol/B2: 3.43876	Sterimol/B3: 4.24278
Sterimol/B4: 4.81256	Sterimol/L: 13.5005

Surface and Volume Properties
Accessible surface: 453.57	Positive charged surface: 381.028	Negative charged surface: 72.542	Volume: 229.875
Hydrophobic surface: 295.345	Hydrophilic surface: 158.225

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.