MMsINC Database Search


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MMsINC code: MMs00258971

Type: Neutral
Formula: C₁₈H₁₉BrClN₂O₂+

SMILES:

Brc1cc(C(=O)c2ccc(Cl)cc2)c(NC(=O)C[N+](C)(C)C)cc1

InChI:

InChI=1/C18H18BrClN2O2/c1-22(2,3)11-17(23)21-16-9-6-13(19)10-15(16)18(24)12-4-7-14(20)8-5-12/h4-10H,11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.176 kcal/mol

Physical Properties
Molecular Weight: 410.719 g/mol	logS: -5.25197	SlogP: 3.9782	Reactive groups: 0

Topological Properties
Globularity: 0.146262	Sterimol/B1: 3.82601	Sterimol/B2: 4.21436	Sterimol/B3: 5.9528
Sterimol/B4: 8.00766	Sterimol/L: 12.8957

Surface and Volume Properties
Accessible surface: 599.748	Positive charged surface: 321.328	Negative charged surface: 278.42	Volume: 343.75
Hydrophobic surface: 500.421	Hydrophilic surface: 99.327

Pharmacophoric Properties
Hydrogen bond donors: 1	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.