MMsINC Database Search


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MMsINC code: MMs02988904

Type: Neutral
Formula: C₂₂H₂₅BrNO₂+

SMILES:

Brc1ccccc1C[N+](CC(O)COc1cc2c(cc1)cccc2)(C)C

InChI:

InChI=1/C22H25BrNO2/c1-24(2,14-19-9-5-6-10-22(19)23)15-20(25)16-26-21-12-11-17-7-3-4-8-18(17)13-21/h3-13,20,25H,14-16H2,1-2H3/q+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.684 kcal/mol

Physical Properties
Molecular Weight: 415.351 g/mol	logS: -5.7364	SlogP: 4.885	Reactive groups: 0

Topological Properties
Globularity: 0.043418	Sterimol/B1: 2.18617	Sterimol/B2: 3.8035	Sterimol/B3: 4.80393
Sterimol/B4: 6.39814	Sterimol/L: 20.2817

Surface and Volume Properties
Accessible surface: 644.616	Positive charged surface: 367.363	Negative charged surface: 266.438	Volume: 372.375
Hydrophobic surface: 575.838	Hydrophilic surface: 68.778

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.