MMsINC Database Search


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MMsINC code: MMs00259460

Type: Neutral
Formula: C₁₈H₂₀BrN₂O₂+

SMILES:

Brc1cc(C(=O)c2ccccc2)c(NC(=O)C[N+](C)(C)C)cc1

InChI:

InChI=1/C18H19BrN2O2/c1-21(2,3)12-17(22)20-16-10-9-14(19)11-15(16)18(23)13-7-5-4-6-8-13/h4-11H,12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.885 kcal/mol

Physical Properties
Molecular Weight: 376.274 g/mol	logS: -4.51768	SlogP: 3.3248	Reactive groups: 0

Topological Properties
Globularity: 0.143069	Sterimol/B1: 3.79619	Sterimol/B2: 4.27814	Sterimol/B3: 5.91217
Sterimol/B4: 6.90838	Sterimol/L: 12.9398

Surface and Volume Properties
Accessible surface: 574.774	Positive charged surface: 343.731	Negative charged surface: 231.043	Volume: 328.875
Hydrophobic surface: 475.447	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.