MMsINC Database Search


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MMsINC code: MMs02820284

Type: Neutral
Formula: C₂₃H₂₀BrNO₃

SMILES:

Brc1cc(C(OC)=O)c(NC(=O)c2ccccc2CCc2ccccc2)cc1

InChI:

InChI=1/C23H20BrNO3/c1-28-23(27)20-15-18(24)13-14-21(20)25-22(26)19-10-6-5-9-17(19)12-11-16-7-3-2-4-8-16/h2-10,13-15H,11-12H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.564 kcal/mol

Physical Properties
Molecular Weight: 438.321 g/mol	logS: -7.31829	SlogP: 5.27314	Reactive groups: 0

Topological Properties
Globularity: 0.0817997	Sterimol/B1: 2.24591	Sterimol/B2: 5.52402	Sterimol/B3: 6.59408
Sterimol/B4: 7.90825	Sterimol/L: 16.8919

Surface and Volume Properties
Accessible surface: 669.45	Positive charged surface: 363.383	Negative charged surface: 306.067	Volume: 384.875
Hydrophobic surface: 630.588	Hydrophilic surface: 38.862

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.