MMsINC Database Search


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MMsINC code: MMs00142786

Type: Ionized
Formula: C₁₉H₂₃Br₂N₂O+

SMILES:

Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)C[NH+](CC)CC

InChI:

InChI=1/C19H22Br2N2O/c1-3-22(4-2)11-15(24)12-23-18-7-5-13(20)9-16(18)17-10-14(21)6-8-19(17)23/h5-10,15,24H,3-4,11-12H2,1-2H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1446 kcal/mol

Physical Properties
Molecular Weight: 455.214 g/mol	logS: -5.92163	SlogP: 3.8715	Reactive groups: 0

Topological Properties
Globularity: 0.115335	Sterimol/B1: 2.09733	Sterimol/B2: 5.21451	Sterimol/B3: 5.92131
Sterimol/B4: 7.72771	Sterimol/L: 14.6082

Surface and Volume Properties
Accessible surface: 656.271	Positive charged surface: 318.971	Negative charged surface: 325.098	Volume: 373.375
Hydrophobic surface: 584.4	Hydrophilic surface: 71.871

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs00142785
ASINEX-ZINC00626494