MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01621729

Type: Neutral
Formula: C₁₉H₁₉BrN₂O₂

SMILES:

Brc1ccc(NC(=O)C2CC(=O)N(C2)Cc2ccc(cc2)C)cc1

InChI:

InChI=1/C19H19BrN2O2/c1-13-2-4-14(5-3-13)11-22-12-15(10-18(22)23)19(24)21-17-8-6-16(20)7-9-17/h2-9,15H,10-12H2,1H3,(H,21,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.815 kcal/mol

Physical Properties
Molecular Weight: 387.277 g/mol	logS: -4.773	SlogP: 4.01112	Reactive groups: 0

Topological Properties
Globularity: 0.0900763	Sterimol/B1: 2.71549	Sterimol/B2: 2.8466	Sterimol/B3: 4.46889
Sterimol/B4: 7.4166	Sterimol/L: 17.7789

Surface and Volume Properties
Accessible surface: 617.996	Positive charged surface: 329.684	Negative charged surface: 288.312	Volume: 335.875
Hydrophobic surface: 539.073	Hydrophilic surface: 78.923

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.