MMsINC Database Search


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MMsINC code: MMs00702671

Type: Neutral
Formula: C₁₉H₁₉BrN₂O₃

SMILES:

Brc1ccccc1C(=O)N\C(=C/c1ccc(OC)cc1)\C(=O)NCC

InChI:

InChI=1/C19H19BrN2O3/c1-3-21-19(24)17(12-13-8-10-14(25-2)11-9-13)22-18(23)15-6-4-5-7-16(15)20/h4-12H,3H2,1-2H3,(H,21,24)(H,22,23)/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.677 kcal/mol

Physical Properties
Molecular Weight: 403.276 g/mol	logS: -5.51083	SlogP: 3.3647	Reactive groups: 0

Topological Properties
Globularity: 0.0595841	Sterimol/B1: 2.18032	Sterimol/B2: 2.41983	Sterimol/B3: 5.04075
Sterimol/B4: 7.61808	Sterimol/L: 18.3986

Surface and Volume Properties
Accessible surface: 615.134	Positive charged surface: 355.243	Negative charged surface: 259.891	Volume: 346.875
Hydrophobic surface: 534.062	Hydrophilic surface: 81.072

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.