MMsINC Database Search


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MMsINC code: MMs01778354

Type: Neutral
Formula: C₁₅H₂₂NO₂+

SMILES:

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

InChI:

InChI=1/C15H22NO2/c1-4-5-11-16(2,3)12-15(17)18-13-14-9-7-6-8-10-14/h4-10H,11-13H2,1-3H3/q+1/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9072 kcal/mol

Physical Properties
Molecular Weight: 248.346 g/mol	logS: -2.36075	SlogP: 2.6487	Reactive groups: 1

Topological Properties
Globularity: 0.0489421	Sterimol/B1: 3.21362	Sterimol/B2: 3.39123	Sterimol/B3: 3.48485
Sterimol/B4: 4.01615	Sterimol/L: 17.9142

Surface and Volume Properties
Accessible surface: 528.095	Positive charged surface: 383.262	Negative charged surface: 144.833	Volume: 268
Hydrophobic surface: 439.598	Hydrophilic surface: 88.497

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.