MMsINC Database Search


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MMsINC code: MMs02347867

Type: Neutral
Formula: C₁₃H₂₁N₂O+

SMILES:

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

InChI:

InChI=1/C13H21N2O/c1-10(2)15(11(3)4)13(16)12-7-6-8-14(5)9-12/h6-11H,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=232.833 kcal/mol

Physical Properties
Molecular Weight: 221.324 g/mol	logS: -1.34534	SlogP: 2.1293	Reactive groups: 0

Topological Properties
Globularity: 0.1464	Sterimol/B1: 2.37648	Sterimol/B2: 2.54661	Sterimol/B3: 4.90728
Sterimol/B4: 5.71607	Sterimol/L: 12.7785

Surface and Volume Properties
Accessible surface: 438.324	Positive charged surface: 330.197	Negative charged surface: 108.126	Volume: 235.125
Hydrophobic surface: 285.162	Hydrophilic surface: 153.162

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.