MMsINC Database Search


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MMsINC code: MMs02199943

Type: Neutral
Formula: C₁₄H₂₂NO₂+

SMILES:

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

InChI:

InChI=1/C14H22NO2/c1-15(2,3)11-7-8-12-17-14(16)13-9-5-4-6-10-13/h4-6,9-10H,7-8,11-12H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4481 kcal/mol

Physical Properties
Molecular Weight: 236.335 g/mol	logS: -1.93766	SlogP: 2.3298	Reactive groups: 0

Topological Properties
Globularity: 0.0336537	Sterimol/B1: 2.37531	Sterimol/B2: 3.14305	Sterimol/B3: 4.77381
Sterimol/B4: 4.85037	Sterimol/L: 17.1589

Surface and Volume Properties
Accessible surface: 513.569	Positive charged surface: 390.603	Negative charged surface: 122.966	Volume: 258
Hydrophobic surface: 420.346	Hydrophilic surface: 93.223

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.