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MMsINC code: MMs02123650

Type: Ionized
Formula: C₂₃H₁₇BrNO₂-

SMILES:

Brc1ccc(cc1)Cn1c2c(cccc2)c(-c2ccc(cc2)C)c1C(=O)[O-]

InChI:

InChI=1/C23H18BrNO2/c1-15-6-10-17(11-7-15)21-19-4-2-3-5-20(19)25(22(21)23(26)27)14-16-8-12-18(24)13-9-16/h2-13H,14H2,1H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0251 kcal/mol

Physical Properties
Molecular Weight: 419.298 g/mol	logS: -7.71015	SlogP: 5.05742	Reactive groups: 0

Topological Properties
Globularity: 0.128361	Sterimol/B1: 4.09911	Sterimol/B2: 4.32938	Sterimol/B3: 4.85824
Sterimol/B4: 7.87417	Sterimol/L: 16.2924

Surface and Volume Properties
Accessible surface: 634.651	Positive charged surface: 282.22	Negative charged surface: 348.705	Volume: 369
Hydrophobic surface: 567.047	Hydrophilic surface: 67.604

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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs02123649
KEYORGANICS-ZINC04106895