MMsINC Database Search


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MMsINC code: MMs00702677

Type: Neutral
Formula: C₂₀H₁₉BrN₂O₃

SMILES:

Brc1cc(ccc1)C(=O)N\C(=C/c1ccc(OC)cc1)\C(=O)NCC=C

InChI:

InChI=1/C20H19BrN2O3/c1-3-11-22-20(25)18(12-14-7-9-17(26-2)10-8-14)23-19(24)15-5-4-6-16(21)13-15/h3-10,12-13H,1,11H2,2H3,(H,22,25)(H,23,24)/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.674 kcal/mol

Physical Properties
Molecular Weight: 415.287 g/mol	logS: -5.67985	SlogP: 3.5308	Reactive groups: 0

Topological Properties
Globularity: 0.0481678	Sterimol/B1: 2.04773	Sterimol/B2: 2.96207	Sterimol/B3: 4.73472
Sterimol/B4: 11.684	Sterimol/L: 16.0418

Surface and Volume Properties
Accessible surface: 656.739	Positive charged surface: 344.556	Negative charged surface: 312.182	Volume: 360.375
Hydrophobic surface: 520.039	Hydrophilic surface: 136.7

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.