MMsINC Database Search


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MMsINC code: MMs00658062

Type: Neutral
Formula: C₂₂H₁₅BrN₂O₃

SMILES:

Brc1ccc(nc1C)NC(=O)c1cc(ccc1)C1=Cc2c(OC1=O)cccc2

InChI:

InChI=1/C22H15BrN2O3/c1-13-18(23)9-10-20(24-13)25-21(26)16-7-4-6-14(11-16)17-12-15-5-2-3-8-19(15)28-22(17)27/h2-12H,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.985 kcal/mol

Physical Properties
Molecular Weight: 435.277 g/mol	logS: -6.97538	SlogP: 4.86442	Reactive groups: 0

Topological Properties
Globularity: 0.0365637	Sterimol/B1: 1.969	Sterimol/B2: 3.95683	Sterimol/B3: 4.06062
Sterimol/B4: 8.94734	Sterimol/L: 20.3074

Surface and Volume Properties
Accessible surface: 655.267	Positive charged surface: 312.776	Negative charged surface: 342.491	Volume: 363.125
Hydrophobic surface: 549.686	Hydrophilic surface: 105.581

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.