MMsINC Database Search


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MMsINC code: MMs00721075

Type: Neutral
Formula: C₁₈H₁₉BrN₂O₂

SMILES:

Brc1cc(ccc1)C(=O)Nc1ccccc1C(=O)NCC(C)C

InChI:

InChI=1/C18H19BrN2O2/c1-12(2)11-20-18(23)15-8-3-4-9-16(15)21-17(22)13-6-5-7-14(19)10-13/h3-10,12H,11H2,1-2H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3786 kcal/mol

Physical Properties
Molecular Weight: 375.266 g/mol	logS: -5.32214	SlogP: 4.0872	Reactive groups: 0

Topological Properties
Globularity: 0.0381645	Sterimol/B1: 2.35668	Sterimol/B2: 3.78919	Sterimol/B3: 4.45326
Sterimol/B4: 9.32117	Sterimol/L: 15.9083

Surface and Volume Properties
Accessible surface: 612.804	Positive charged surface: 317.925	Negative charged surface: 294.879	Volume: 327
Hydrophobic surface: 512.756	Hydrophilic surface: 100.048

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.