MMsINC Database Search


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MMsINC code: MMs00669050

Type: Ionized
Formula: C₂₁H₁₉BrNO₂-

SMILES:

Brc1ccc(cc1)-c1n(c(cc1)CCC(=O)[O-])-c1ccc(cc1)CC

InChI:

InChI=1/C21H20BrNO2/c1-2-15-3-9-18(10-4-15)23-19(12-14-21(24)25)11-13-20(23)16-5-7-17(22)8-6-16/h3-11,13H,2,12,14H2,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0166 kcal/mol

Physical Properties
Molecular Weight: 397.292 g/mol	logS: -6.34684	SlogP: 4.15164	Reactive groups: 0

Topological Properties
Globularity: 0.147753	Sterimol/B1: 2.48811	Sterimol/B2: 3.10128	Sterimol/B3: 4.11782
Sterimol/B4: 10.1509	Sterimol/L: 15.3575

Surface and Volume Properties
Accessible surface: 628.332	Positive charged surface: 317.507	Negative charged surface: 310.825	Volume: 355.875
Hydrophobic surface: 506.61	Hydrophilic surface: 121.722

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

search links for this molecule:

Parent related molecule:

MMs00669049
CHEMBRIDGE-ZINC01138071