MMsINC Database Search


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MMsINC code: MMs02107880

Type: Neutral
Formula: C₂₁H₁₆BrNO₂

SMILES:

Brc1ccc(cc1)C(C(=O)N)c1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C21H16BrNO2/c22-18-12-10-15(11-13-18)19(21(23)25)14-6-8-17(9-7-14)20(24)16-4-2-1-3-5-16/h1-13,19H,(H2,23,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.134 kcal/mol

Physical Properties
Molecular Weight: 394.268 g/mol	logS: -6.50413	SlogP: 4.2973	Reactive groups: 0

Topological Properties
Globularity: 0.152827	Sterimol/B1: 4.0122	Sterimol/B2: 4.66514	Sterimol/B3: 4.88536
Sterimol/B4: 5.58801	Sterimol/L: 15.805

Surface and Volume Properties
Accessible surface: 602.826	Positive charged surface: 282.15	Negative charged surface: 320.676	Volume: 337.625
Hydrophobic surface: 477.485	Hydrophilic surface: 125.341

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.