MMsINC Database Search


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MMsINC code: MMs00731275

Type: Neutral
Formula: C₂₂H₂₀BrNO₂

SMILES:

Brc1ccc(cc1)C(NC(=O)c1cc(OCC)ccc1)c1ccccc1

InChI:

InChI=1/C22H20BrNO2/c1-2-26-20-10-6-9-18(15-20)22(25)24-21(16-7-4-3-5-8-16)17-11-13-19(23)14-12-17/h3-15,21H,2H2,1H3,(H,24,25)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3629 kcal/mol

Physical Properties
Molecular Weight: 410.311 g/mol	logS: -6.53479	SlogP: 5.4627	Reactive groups: 0

Topological Properties
Globularity: 0.0910443	Sterimol/B1: 3.23662	Sterimol/B2: 5.16536	Sterimol/B3: 5.63846
Sterimol/B4: 6.88848	Sterimol/L: 18.5413

Surface and Volume Properties
Accessible surface: 663.356	Positive charged surface: 330.771	Negative charged surface: 332.585	Volume: 367.125
Hydrophobic surface: 602.95	Hydrophilic surface: 60.406

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

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Ions/Tautomers related molecules: no related molecules available.