MMsINC Database Search


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MMsINC code: MMs02375631

Type: Neutral
Formula: C₁₆H₂₆NO₂+

SMILES:

O(C(=O)C(C[N+](CC)(CC)C)c1ccccc1)CC

InChI:

InChI=1/C16H26NO2/c1-5-17(4,6-2)13-15(16(18)19-7-3)14-11-9-8-10-12-14/h8-12,15H,5-7,13H2,1-4H3/q+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.761 kcal/mol

Physical Properties
Molecular Weight: 264.389 g/mol	logS: -2.45178	SlogP: 2.8197	Reactive groups: 0

Topological Properties
Globularity: 0.194161	Sterimol/B1: 2.54688	Sterimol/B2: 4.46559	Sterimol/B3: 5.70856
Sterimol/B4: 6.15056	Sterimol/L: 13.2864

Surface and Volume Properties
Accessible surface: 516.811	Positive charged surface: 371.213	Negative charged surface: 145.599	Volume: 286.625
Hydrophobic surface: 405.741	Hydrophilic surface: 111.07

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

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.