MMsINC Database Search


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MMsINC code: MMs02957935

Type: Neutral
Formula: C₂₁H₂₁BrN₂O₄

SMILES:

Brc1ccc(cc1)C(=O)N\C(=C/c1ccc(OC)cc1)\C(=O)N1CCOCC1

InChI:

InChI=1/C21H21BrN2O4/c1-27-18-8-2-15(3-9-18)14-19(21(26)24-10-12-28-13-11-24)23-20(25)16-4-6-17(22)7-5-16/h2-9,14H,10-13H2,1H3,(H,23,25)/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.057 kcal/mol

Physical Properties
Molecular Weight: 445.313 g/mol	logS: -5.36911	SlogP: 3.0874	Reactive groups: 0

Topological Properties
Globularity: 0.0872129	Sterimol/B1: 2.54202	Sterimol/B2: 3.69602	Sterimol/B3: 4.64897
Sterimol/B4: 11.6964	Sterimol/L: 16.3205

Surface and Volume Properties
Accessible surface: 664.682	Positive charged surface: 398.259	Negative charged surface: 266.423	Volume: 379.625
Hydrophobic surface: 596.088	Hydrophilic surface: 68.594

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.