MMsINC Database Search


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MMsINC code: MMs00783202

Type: Neutral
Formula: C₁₉H₁₉BrN₂O₂

SMILES:

Brc1ccccc1C(=O)Nc1ccc(cc1)C(=O)N1CCCCC1

InChI:

InChI=1/C19H19BrN2O2/c20-17-7-3-2-6-16(17)18(23)21-15-10-8-14(9-11-15)19(24)22-12-4-1-5-13-22/h2-3,6-11H,1,4-5,12-13H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.541 kcal/mol

Physical Properties
Molecular Weight: 387.277 g/mol	logS: -5.23955	SlogP: 4.3275	Reactive groups: 0

Topological Properties
Globularity: 0.0492499	Sterimol/B1: 2.35801	Sterimol/B2: 3.05157	Sterimol/B3: 4.35377
Sterimol/B4: 5.93965	Sterimol/L: 18.63

Surface and Volume Properties
Accessible surface: 591.459	Positive charged surface: 333.638	Negative charged surface: 257.821	Volume: 330.5
Hydrophobic surface: 534.189	Hydrophilic surface: 57.27

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.