MMsINC Database Search


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MMsINC code: MMs02721730

Type: Neutral
Formula: C₁₉H₁₇BrN₂O₂

SMILES:

Brc1cc(\C=C(/C(=O)NC(C)c2ccccc2)\C#N)c(OC)cc1

InChI:

InChI=1/C19H17BrN2O2/c1-13(14-6-4-3-5-7-14)22-19(23)16(12-21)10-15-11-17(20)8-9-18(15)24-2/h3-11,13H,1-2H3,(H,22,23)/b16-10+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0415 kcal/mol

Physical Properties
Molecular Weight: 385.261 g/mol	logS: -5.65967	SlogP: 4.33758	Reactive groups: 0

Topological Properties
Globularity: 0.069388	Sterimol/B1: 2.0813	Sterimol/B2: 4.21284	Sterimol/B3: 5.92107
Sterimol/B4: 6.96447	Sterimol/L: 16.3746

Surface and Volume Properties
Accessible surface: 615.214	Positive charged surface: 318.377	Negative charged surface: 296.837	Volume: 335
Hydrophobic surface: 511.827	Hydrophilic surface: 103.387

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.