MMsINC Database Search


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MMsINC code: MMs03004381

Type: Neutral
Formula: C₁₈H₁₇BrN₂O₃

SMILES:

Brc1ccc(OC)cc1\C=N\NC(=O)c1ccc(OCC=C)cc1

InChI:

InChI=1/C18H17BrN2O3/c1-3-10-24-15-6-4-13(5-7-15)18(22)21-20-12-14-11-16(23-2)8-9-17(14)19/h3-9,11-12H,1,10H2,2H3,(H,21,22)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.593 kcal/mol

Physical Properties
Molecular Weight: 389.249 g/mol	logS: -5.22553	SlogP: 3.7864	Reactive groups: 0

Topological Properties
Globularity: 0.00463478	Sterimol/B1: 2.40013	Sterimol/B2: 2.58527	Sterimol/B3: 2.63592
Sterimol/B4: 6.45884	Sterimol/L: 21.7749

Surface and Volume Properties
Accessible surface: 626.135	Positive charged surface: 361.658	Negative charged surface: 264.477	Volume: 331.75
Hydrophobic surface: 491.232	Hydrophilic surface: 134.903

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.