MMsINC Database Search


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MMsINC code: MMs00109148

Type: Neutral
Formula: C₁₂H₁₉N₂O+

SMILES:

O=C(N(CC)CC)c1ccc[n+](c1)CC

InChI:

InChI=1/C12H19N2O/c1-4-13-9-7-8-11(10-13)12(15)14(5-2)6-3/h7-10H,4-6H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1296 kcal/mol

Physical Properties
Molecular Weight: 207.297 g/mol	logS: -1.01813	SlogP: 1.7424	Reactive groups: 0

Topological Properties
Globularity: 0.0906648	Sterimol/B1: 2.19078	Sterimol/B2: 3.12241	Sterimol/B3: 4.6294
Sterimol/B4: 5.93495	Sterimol/L: 12.2184

Surface and Volume Properties
Accessible surface: 443.317	Positive charged surface: 329.48	Negative charged surface: 113.837	Volume: 226.5
Hydrophobic surface: 318.683	Hydrophilic surface: 124.634

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.