MMsINC Database Search


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MMsINC code: MMs00259461

Type: Neutral
Formula: C₁₈H₁₉BrClN₂O₂+

SMILES:

Brc1cc(C(=O)c2ccccc2Cl)c(NC(=O)C[N+](C)(C)C)cc1

InChI:

InChI=1/C18H18BrClN2O2/c1-22(2,3)11-17(23)21-16-9-8-12(19)10-14(16)18(24)13-6-4-5-7-15(13)20/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)=144.399 kcal/mol

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

Topological Properties
Globularity: 0.148363	Sterimol/B1: 4.16809	Sterimol/B2: 4.34745	Sterimol/B3: 5.96305
Sterimol/B4: 6.87019	Sterimol/L: 12.9029

Surface and Volume Properties
Accessible surface: 591.113	Positive charged surface: 327.339	Negative charged surface: 263.774	Volume: 343.875
Hydrophobic surface: 501.847	Hydrophilic surface: 89.266

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.