MMsINC Database Search


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MMsINC code: MMs00651366

Type: Neutral
Formula: C₂₀H₂₂BrNO₂

SMILES:

Brc1ccccc1OCc1cc(ccc1)C(=O)N1CCCCCC1

InChI:

InChI=1/C20H22BrNO2/c21-18-10-3-4-11-19(18)24-15-16-8-7-9-17(14-16)20(23)22-12-5-1-2-6-13-22/h3-4,7-11,14H,1-2,5-6,12-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8623 kcal/mol

Physical Properties
Molecular Weight: 388.305 g/mol	logS: -5.28961	SlogP: 5.3107	Reactive groups: 0

Topological Properties
Globularity: 0.0908701	Sterimol/B1: 2.59109	Sterimol/B2: 3.68284	Sterimol/B3: 5.78575
Sterimol/B4: 6.56202	Sterimol/L: 16.1811

Surface and Volume Properties
Accessible surface: 597.745	Positive charged surface: 343.944	Negative charged surface: 253.801	Volume: 345.5
Hydrophobic surface: 567.348	Hydrophilic surface: 30.397

Pharmacophoric Properties
Hydrogen bond donors: 0	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.