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MMsINC code: MMs02330853

Type: Neutral
Formula: C₂₀H₂₂BrNO

SMILES:

BrC(C(N1CCCCC1)c1ccccc1)C(=O)c1ccccc1

InChI:

InChI=1/C20H22BrNO/c21-18(20(23)17-12-6-2-7-13-17)19(16-10-4-1-5-11-16)22-14-8-3-9-15-22/h1-2,4-7,10-13,18-19H,3,8-9,14-15H2/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.03 kcal/mol

Physical Properties
Molecular Weight: 372.306 g/mol	logS: -5.20326	SlogP: 5.3754	Reactive groups: 0

Topological Properties
Globularity: 0.146455	Sterimol/B1: 2.61337	Sterimol/B2: 3.36039	Sterimol/B3: 5.23362
Sterimol/B4: 8.9054	Sterimol/L: 13.8923

Surface and Volume Properties
Accessible surface: 555.35	Positive charged surface: 317.663	Negative charged surface: 237.687	Volume: 333.125
Hydrophobic surface: 477.319	Hydrophilic surface: 78.031

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02330854
NCID-ZINC01701279