MMsINC Database Search


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MMsINC code: MMs01270026

Type: Neutral
Formula: C₂₂H₂₀BrNO

SMILES:

Brc1cc(ccc1)C(=O)NCCC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H20BrNO/c23-20-13-7-12-19(16-20)22(25)24-15-14-21(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-13,16,21H,14-15H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1918 kcal/mol

Physical Properties
Molecular Weight: 394.312 g/mol	logS: -6.295	SlogP: 5.4011	Reactive groups: 0

Topological Properties
Globularity: 0.101338	Sterimol/B1: 2.51506	Sterimol/B2: 4.09112	Sterimol/B3: 4.33298
Sterimol/B4: 8.94219	Sterimol/L: 16.4039

Surface and Volume Properties
Accessible surface: 646.307	Positive charged surface: 316.291	Negative charged surface: 330.015	Volume: 358.25
Hydrophobic surface: 602.72	Hydrophilic surface: 43.587

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.