MMsINC Database Search


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

MMsINC code: MMs00332363

Type: Ionized
Formula: C₁₂H₁₈BrN₂O₂+

SMILES:

Brc1ccc(NC(=O)C([NH2+]CCOC)C)cc1

InChI:

InChI=1/C12H17BrN2O2/c1-9(14-7-8-17-2)12(16)15-11-5-3-10(13)4-6-11/h3-6,9,14H,7-8H2,1-2H3,(H,15,16)/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3295 kcal/mol

Physical Properties
Molecular Weight: 302.192 g/mol	logS: -2.88976	SlogP: 0.9859	Reactive groups: 0

Topological Properties
Globularity: 0.0478686	Sterimol/B1: 2.14771	Sterimol/B2: 2.57102	Sterimol/B3: 3.56392
Sterimol/B4: 7.20173	Sterimol/L: 16.4087

Surface and Volume Properties
Accessible surface: 532.66	Positive charged surface: 332.884	Negative charged surface: 199.776	Volume: 262.625
Hydrophobic surface: 454.908	Hydrophilic surface: 77.752

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs00332362
ASINEX-ZINC04388766