MMsINC Database Search


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

MMsINC code: MMs01775768

Type: Neutral
Formula: C₁₆H₁₄BrNO

SMILES:

Brc1ccc(cc1)C1N(C)C1C(=O)c1ccccc1

InChI:

InChI=1/C16H14BrNO/c1-18-14(11-7-9-13(17)10-8-11)15(18)16(19)12-5-3-2-4-6-12/h2-10,14-15H,1H3/t14-,15+,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7645 kcal/mol

Physical Properties
Molecular Weight: 316.198 g/mol	logS: -4.59481	SlogP: 3.7826	Reactive groups: 1

Topological Properties
Globularity: 0.0826547	Sterimol/B1: 2.41127	Sterimol/B2: 2.45534	Sterimol/B3: 4.28835
Sterimol/B4: 7.58134	Sterimol/L: 14.7889

Surface and Volume Properties
Accessible surface: 506.64	Positive charged surface: 245.623	Negative charged surface: 261.018	Volume: 275.125
Hydrophobic surface: 461.4	Hydrophilic surface: 45.24

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

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.