MMsINC Database Search


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MMsINC code: MMs02548227

Type: Ionized
Formula: C₁₃H₁₉N₂O₂+

SMILES:

O(Cc1ccccc1)C(=O)N1CCCC1C[NH3+]

InChI:

InChI=1/C13H18N2O2/c14-9-12-7-4-8-15(12)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10,14H2/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.9393 kcal/mol

Physical Properties
Molecular Weight: 235.307 g/mol	logS: -1.72119	SlogP: 1.2959	Reactive groups: 0

Topological Properties
Globularity: 0.0878617	Sterimol/B1: 3.50063	Sterimol/B2: 3.92736	Sterimol/B3: 4.40996
Sterimol/B4: 4.91257	Sterimol/L: 14.1524

Surface and Volume Properties
Accessible surface: 489.346	Positive charged surface: 370.053	Negative charged surface: 119.293	Volume: 241.75
Hydrophobic surface: 399.523	Hydrophilic surface: 89.823

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:

MMs02548226
OAKWOOD-ZINC04240476