MMsINC Database Search


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MMsINC code: MMs01289406

Type: Neutral
Formula: C₂₁H₁₈BrNO

SMILES:

Brc1ccc(cc1)C(=O)NC(C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H18BrNO/c1-15(23-21(24)19-11-13-20(22)14-12-19)16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-15H,1H3,(H,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8294 kcal/mol

Physical Properties
Molecular Weight: 380.285 g/mol	logS: -7.14289	SlogP: 5.7026	Reactive groups: 0

Topological Properties
Globularity: 0.0454129	Sterimol/B1: 2.29249	Sterimol/B2: 2.31008	Sterimol/B3: 4.63845
Sterimol/B4: 8.29431	Sterimol/L: 18.8616

Surface and Volume Properties
Accessible surface: 618.857	Positive charged surface: 264.6	Negative charged surface: 342.184	Volume: 341.125
Hydrophobic surface: 565.369	Hydrophilic surface: 53.488

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.