MMsINC Database Search


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

MMsINC code: MMs00921775

Type: Neutral
Formula: C₁₈H₁₅BrN₂O₂

SMILES:

Brc1ccc(cc1)-c1onc(c1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C18H15BrN2O2/c1-12(13-5-3-2-4-6-13)20-18(22)16-11-17(23-21-16)14-7-9-15(19)10-8-14/h2-12H,1H3,(H,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9183 kcal/mol

Physical Properties
Molecular Weight: 371.234 g/mol	logS: -5.91096	SlogP: 4.6906	Reactive groups: 0

Topological Properties
Globularity: 0.0333386	Sterimol/B1: 2.18869	Sterimol/B2: 2.29311	Sterimol/B3: 4.92557
Sterimol/B4: 6.26619	Sterimol/L: 19.5736

Surface and Volume Properties
Accessible surface: 595.941	Positive charged surface: 263.717	Negative charged surface: 332.224	Volume: 315.625
Hydrophobic surface: 507.009	Hydrophilic surface: 88.932

Pharmacophoric Properties
Hydrogen bond donors: 1	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.