MMsINC Database Search


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MMsINC code: MMs00668835

Type: Neutral
Formula: C₁₈H₁₉BrN₂O₂

SMILES:

Brc1ccc(NC(=O)c2ccccc2NC(=O)C(C)(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6036 kcal/mol

Physical Properties
Molecular Weight: 375.266 g/mol	logS: -5.26002	SlogP: 4.686	Reactive groups: 0

Topological Properties
Globularity: 0.0586434	Sterimol/B1: 2.65321	Sterimol/B2: 4.07487	Sterimol/B3: 4.13712
Sterimol/B4: 8.3449	Sterimol/L: 15.4886

Surface and Volume Properties
Accessible surface: 588.54	Positive charged surface: 299.147	Negative charged surface: 289.393	Volume: 325.625
Hydrophobic surface: 494.361	Hydrophilic surface: 94.179

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.