MMsINC Database Search


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MMsINC code: MMs03830594

Type: Neutral
Formula: C₂₀H₂₁BrN₂O₂

SMILES:

Brc1cc(O)c(cc1)C(=O)N\N=C/C(=C\c1ccc(cc1)C(C)C)/C

InChI:

InChI=1/C20H21BrN2O2/c1-13(2)16-6-4-15(5-7-16)10-14(3)12-22-23-20(25)18-9-8-17(21)11-19(18)24/h4-13,24H,1-3H3,(H,23,25)/b14-10-,22-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.966 kcal/mol

Physical Properties
Molecular Weight: 401.304 g/mol	logS: -6.29372	SlogP: 5.0972	Reactive groups: 0

Topological Properties
Globularity: 0.0390953	Sterimol/B1: 2.40566	Sterimol/B2: 4.14733	Sterimol/B3: 4.3877
Sterimol/B4: 4.53967	Sterimol/L: 20.2162

Surface and Volume Properties
Accessible surface: 635.852	Positive charged surface: 329.169	Negative charged surface: 306.683	Volume: 354.875
Hydrophobic surface: 486.805	Hydrophilic surface: 149.047

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.