MMsINC Database Search


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MMsINC code: MMs00684655

Type: Neutral
Formula: C₂₁H₁₆BrNO₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1878 kcal/mol

Physical Properties
Molecular Weight: 394.268 g/mol	logS: -7.14703	SlogP: 4.7288	Reactive groups: 0

Topological Properties
Globularity: 0.00135228	Sterimol/B1: 2.37383	Sterimol/B2: 2.37629	Sterimol/B3: 3.58087
Sterimol/B4: 4.50408	Sterimol/L: 22.289

Surface and Volume Properties
Accessible surface: 633.121	Positive charged surface: 263.591	Negative charged surface: 358.458	Volume: 341.875
Hydrophobic surface: 556.141	Hydrophilic surface: 76.98

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

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Ions/Tautomers related molecules: no related molecules available.