MMsINC Database Search


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MMsINC code: MMs03685304

Type: Neutral
Formula: C₂₁H₂₂NO+

SMILES:

O1C(=CC(=[N+](CC)CC)C=C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H22NO/c1-3-22(4-2)19-15-20(17-11-7-5-8-12-17)23-21(16-19)18-13-9-6-10-14-18/h5-16H,3-4H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.866 kcal/mol

Physical Properties
Molecular Weight: 304.413 g/mol	logS: -5.70915	SlogP: 4.5921	Reactive groups: 0

Topological Properties
Globularity: 0.048566	Sterimol/B1: 2.36437	Sterimol/B2: 4.44986	Sterimol/B3: 6.07109
Sterimol/B4: 8.37948	Sterimol/L: 12.9871

Surface and Volume Properties
Accessible surface: 579.093	Positive charged surface: 343.227	Negative charged surface: 235.867	Volume: 323.625
Hydrophobic surface: 532.707	Hydrophilic surface: 46.386

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