MMsINC Database Search


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

MMsINC code: MMs01952320

Type: Neutral
Formula: C₁₅H₁₇BrN₂O₂

SMILES:

Brc1cc2c([nH]c(C(=O)NCC3OCCC3)c2C)cc1

InChI:

InChI=1/C15H17BrN2O2/c1-9-12-7-10(16)4-5-13(12)18-14(9)15(19)17-8-11-3-2-6-20-11/h4-5,7,11,18H,2-3,6,8H2,1H3,(H,17,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3267 kcal/mol

Physical Properties
Molecular Weight: 337.217 g/mol	logS: -3.91971	SlogP: 3.14762	Reactive groups: 0

Topological Properties
Globularity: 0.0274293	Sterimol/B1: 1.9942	Sterimol/B2: 2.99324	Sterimol/B3: 3.29758
Sterimol/B4: 7.28885	Sterimol/L: 17.9128

Surface and Volume Properties
Accessible surface: 546.003	Positive charged surface: 315.491	Negative charged surface: 225.111	Volume: 284.375
Hydrophobic surface: 477.689	Hydrophilic surface: 68.314

Pharmacophoric Properties
Hydrogen bond donors: 2	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.