MMsINC Database Search


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MMsINC code: MMs00532346

Type: Ionized
Formula: C₁₆H₂₂NO₂+

SMILES:

O(C(C#CC[NH+](CC)CC)c1ccccc1)C(=O)C

InChI:

InChI=1/C16H21NO2/c1-4-17(5-2)13-9-12-16(19-14(3)18)15-10-7-6-8-11-15/h6-8,10-11,16H,4-5,13H2,1-3H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3177 kcal/mol

Physical Properties
Molecular Weight: 260.357 g/mol	logS: -3.23013	SlogP: 1.31441	Reactive groups: 0

Topological Properties
Globularity: 0.126159	Sterimol/B1: 2.86516	Sterimol/B2: 4.98503	Sterimol/B3: 5.01268
Sterimol/B4: 6.06694	Sterimol/L: 14.9677

Surface and Volume Properties
Accessible surface: 555.463	Positive charged surface: 367.59	Negative charged surface: 187.873	Volume: 288.875
Hydrophobic surface: 425.499	Hydrophilic surface: 129.964

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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Parent related molecule:

MMs00532345
CHEMBLOCK-ZINC02495856