MMsINC Database Search


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

MMsINC code: MMs00883505

Type: Neutral
Formula: C₁₇H₂₂BrN₃O₃

SMILES:

Brc1cc2c(NC(=O)N(CCCC(=O)NCCCCC)C2=O)cc1

InChI:

InChI=1/C17H22BrN3O3/c1-2-3-4-9-19-15(22)6-5-10-21-16(23)13-11-12(18)7-8-14(13)20-17(21)24/h7-8,11H,2-6,9-10H2,1H3,(H,19,22)(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.78948 kcal/mol

Physical Properties
Molecular Weight: 396.285 g/mol	logS: -4.73798	SlogP: 3.5234	Reactive groups: 0

Topological Properties
Globularity: 0.0346394	Sterimol/B1: 2.77437	Sterimol/B2: 4.35667	Sterimol/B3: 4.82899
Sterimol/B4: 5.23165	Sterimol/L: 21.6945

Surface and Volume Properties
Accessible surface: 650.915	Positive charged surface: 395.242	Negative charged surface: 255.673	Volume: 339
Hydrophobic surface: 486.358	Hydrophilic surface: 164.557

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.