MMsINC Database Search


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MMsINC code: MMs01643360

Type: Neutral
Formula: C₁₉H₁₇BrN₂O₃

SMILES:

Brc1cc(C(=O)C=2C=C(C#N)C(=O)N(C=2)C2CCCCC2)c(O)cc1

InChI:

InChI=1/C19H17BrN2O3/c20-14-6-7-17(23)16(9-14)18(24)13-8-12(10-21)19(25)22(11-13)15-4-2-1-3-5-15/h6-9,11,15,23H,1-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6344 kcal/mol

Physical Properties
Molecular Weight: 401.26 g/mol	logS: -5.27973	SlogP: 3.84618	Reactive groups: 1

Topological Properties
Globularity: 0.0980748	Sterimol/B1: 4.05862	Sterimol/B2: 4.3182	Sterimol/B3: 4.91271
Sterimol/B4: 6.33953	Sterimol/L: 16.9554

Surface and Volume Properties
Accessible surface: 607.05	Positive charged surface: 313.299	Negative charged surface: 293.751	Volume: 334.625
Hydrophobic surface: 438.403	Hydrophilic surface: 168.647

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.