MMsINC Database Search


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MMsINC code: MMs00723168

Type: Neutral
Formula: C₁₈H₁₉BrN₂O₂

SMILES:

Brc1ccc(cc1)C(=O)Nc1ccccc1C(=O)NC(CC)C

InChI:

InChI=1/C18H19BrN2O2/c1-3-12(2)20-18(23)15-6-4-5-7-16(15)21-17(22)13-8-10-14(19)11-9-13/h4-12H,3H2,1-2H3,(H,20,23)(H,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0541 kcal/mol

Physical Properties
Molecular Weight: 375.266 g/mol	logS: -5.44758	SlogP: 4.2297	Reactive groups: 0

Topological Properties
Globularity: 0.0754469	Sterimol/B1: 2.12681	Sterimol/B2: 4.5024	Sterimol/B3: 5.43274
Sterimol/B4: 8.04511	Sterimol/L: 15.9889

Surface and Volume Properties
Accessible surface: 600.221	Positive charged surface: 313.44	Negative charged surface: 286.782	Volume: 329
Hydrophobic surface: 508.474	Hydrophilic surface: 91.747

Pharmacophoric Properties
Hydrogen bond donors: 2	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.