MMsINC Database Search


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MMsINC code: MMs02934429

Type: Neutral
Formula: C₂₃H₁₉BrN₂O₃

SMILES:

Brc1cc(NC(=O)/C(/NC(=O)c2ccccc2)=C/c2ccc(OC)cc2)ccc1

InChI:

InChI=1/C23H19BrN2O3/c1-29-20-12-10-16(11-13-20)14-21(26-22(27)17-6-3-2-4-7-17)23(28)25-19-9-5-8-18(24)15-19/h2-15H,1H3,(H,25,28)(H,26,27)/b21-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.796 kcal/mol

Physical Properties
Molecular Weight: 451.32 g/mol	logS: -7.00748	SlogP: 4.8673	Reactive groups: 0

Topological Properties
Globularity: 0.0465841	Sterimol/B1: 2.25559	Sterimol/B2: 3.2133	Sterimol/B3: 3.9566
Sterimol/B4: 10.892	Sterimol/L: 18.066

Surface and Volume Properties
Accessible surface: 690.807	Positive charged surface: 349.976	Negative charged surface: 340.831	Volume: 391.5
Hydrophobic surface: 620.748	Hydrophilic surface: 70.059

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.