MMsINC Database Search


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MMsINC code: MMs01778373

Type: Neutral
Formula: C₁₄H₂₀NO₂+

SMILES:

O(Cc1ccccc1)C(=O)C[N+](CC=C)(C)C

InChI:

InChI=1/C14H20NO2/c1-4-10-15(2,3)11-14(16)17-12-13-8-6-5-7-9-13/h4-9H,1,10-12H2,2-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3237 kcal/mol

Physical Properties
Molecular Weight: 234.319 g/mol	logS: -2.03035	SlogP: 2.2586	Reactive groups: 1

Topological Properties
Globularity: 0.0599685	Sterimol/B1: 2.29591	Sterimol/B2: 2.8596	Sterimol/B3: 4.33212
Sterimol/B4: 4.56005	Sterimol/L: 16.8569

Surface and Volume Properties
Accessible surface: 497.838	Positive charged surface: 348.861	Negative charged surface: 148.977	Volume: 250
Hydrophobic surface: 385.622	Hydrophilic surface: 112.216

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.