MMsINC Database Search


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MMsINC code: MMs01245863

Type: Neutral
Formula: C₂₁H₁₇BrN₂O₂

SMILES:

Brc1ccccc1C(=O)Nc1ccccc1C(=O)NCc1ccccc1

InChI:

InChI=1/C21H17BrN2O2/c22-18-12-6-4-10-16(18)21(26)24-19-13-7-5-11-17(19)20(25)23-14-15-8-2-1-3-9-15/h1-13H,14H2,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3658 kcal/mol

Physical Properties
Molecular Weight: 409.283 g/mol	logS: -6.35929	SlogP: 4.8978	Reactive groups: 0

Topological Properties
Globularity: 0.0496944	Sterimol/B1: 3.65888	Sterimol/B2: 3.90336	Sterimol/B3: 4.00484
Sterimol/B4: 7.57649	Sterimol/L: 18.1891

Surface and Volume Properties
Accessible surface: 640.413	Positive charged surface: 317.61	Negative charged surface: 322.803	Volume: 351.375
Hydrophobic surface: 589.241	Hydrophilic surface: 51.172

Pharmacophoric Properties
Hydrogen bond donors: 2	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.