MMsINC Database Search


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MMsINC code: MMs00990725

Type: Neutral
Formula: C₂₀H₁₉BrN₂O

SMILES:

Brc1ccccc1CNC(=O)c1cc(n(C)c1C)-c1ccccc1

InChI:

InChI=1/C20H19BrN2O/c1-14-17(12-19(23(14)2)15-8-4-3-5-9-15)20(24)22-13-16-10-6-7-11-18(16)21/h3-12H,13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8726 kcal/mol

Physical Properties
Molecular Weight: 383.289 g/mol	logS: -5.4351	SlogP: 5.31862	Reactive groups: 0

Topological Properties
Globularity: 0.0502135	Sterimol/B1: 1.969	Sterimol/B2: 3.80939	Sterimol/B3: 4.71862
Sterimol/B4: 9.60465	Sterimol/L: 15.9017

Surface and Volume Properties
Accessible surface: 608.373	Positive charged surface: 317.462	Negative charged surface: 290.911	Volume: 342.25
Hydrophobic surface: 559.967	Hydrophilic surface: 48.406

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

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Ions/Tautomers related molecules: no related molecules available.