MMsINC Database Search


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MMsINC code: MMs02916607

Type: Neutral
Formula: C₂₁H₁₈BrNO₂

SMILES:

Brc1ccccc1OCc1cc(ccc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C21H18BrNO2/c22-19-11-4-5-12-20(19)25-15-17-9-6-10-18(13-17)21(24)23-14-16-7-2-1-3-8-16/h1-13H,14-15H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1406 kcal/mol

Physical Properties
Molecular Weight: 396.284 g/mol	logS: -6.20758	SlogP: 5.4909	Reactive groups: 0

Topological Properties
Globularity: 0.0498047	Sterimol/B1: 4.0309	Sterimol/B2: 4.18406	Sterimol/B3: 4.28554
Sterimol/B4: 4.43573	Sterimol/L: 20.5141

Surface and Volume Properties
Accessible surface: 654.98	Positive charged surface: 322.611	Negative charged surface: 332.369	Volume: 350.5
Hydrophobic surface: 603.502	Hydrophilic surface: 51.478

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.