MMsINC Database Search


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

MMsINC code: MMs00686058

Type: Neutral
Formula: C₁₇H₁₅BrN₂O₃

SMILES:

Brc1cc(C(=O)c2ccccc2)c(NC(=O)CNC(=O)C)cc1

InChI:

InChI=1/C17H15BrN2O3/c1-11(21)19-10-16(22)20-15-8-7-13(18)9-14(15)17(23)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3646 kcal/mol

Physical Properties
Molecular Weight: 375.222 g/mol	logS: -4.9301	SlogP: 2.7547	Reactive groups: 0

Topological Properties
Globularity: 0.113327	Sterimol/B1: 3.81824	Sterimol/B2: 4.35913	Sterimol/B3: 6.09984
Sterimol/B4: 6.77319	Sterimol/L: 14.8858

Surface and Volume Properties
Accessible surface: 581.727	Positive charged surface: 280.11	Negative charged surface: 301.617	Volume: 311
Hydrophobic surface: 460.399	Hydrophilic surface: 121.328

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.