MMsINC Database Search


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MMsINC code: MMs02828126

Type: Neutral
Formula: C₂₁H₂₈NO₂+

SMILES:

O1CC(COC1(c1ccccc1)c1ccccc1)(C[N+](C)(C)C)C

InChI:

InChI=1/C21H28NO2/c1-20(15-22(2,3)4)16-23-21(24-17-20,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14H,15-17H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=217.427 kcal/mol

Physical Properties
Molecular Weight: 326.46 g/mol	logS: -3.66203	SlogP: 3.9585	Reactive groups: 0

Topological Properties
Globularity: 0.185732	Sterimol/B1: 2.09329	Sterimol/B2: 3.42931	Sterimol/B3: 4.84814
Sterimol/B4: 8.62104	Sterimol/L: 14.8248

Surface and Volume Properties
Accessible surface: 560.58	Positive charged surface: 402.397	Negative charged surface: 158.183	Volume: 338.5
Hydrophobic surface: 496.257	Hydrophilic surface: 64.323

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.