MMsINC Database Search


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

MMsINC code: MMs00957933

Type: Neutral
Formula: C₁₈H₁₇BrN₂O

SMILES:

Brc1ccccc1C(=O)NCCn1c2c(cc1C)cccc2

InChI:

InChI=1/C18H17BrN2O/c1-13-12-14-6-2-5-9-17(14)21(13)11-10-20-18(22)15-7-3-4-8-16(15)19/h2-9,12H,10-11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8909 kcal/mol

Physical Properties
Molecular Weight: 357.251 g/mol	logS: -4.91304	SlogP: 4.40862	Reactive groups: 0

Topological Properties
Globularity: 0.0705843	Sterimol/B1: 2.24239	Sterimol/B2: 3.86314	Sterimol/B3: 5.37255
Sterimol/B4: 8.31902	Sterimol/L: 16.8367

Surface and Volume Properties
Accessible surface: 571.292	Positive charged surface: 284.681	Negative charged surface: 281.046	Volume: 312.75
Hydrophobic surface: 537.869	Hydrophilic surface: 33.423

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