MMsINC Database Search


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

MMsINC code: MMs02920466

Type: Neutral
Formula: C₂₃H₂₃BrN₂O

SMILES:

Brc1cc2c(nc(cc2C(=O)NC2CCCC2)-c2cc(ccc2C)C)cc1

InChI:

InChI=1/C23H23BrN2O/c1-14-7-8-15(2)18(11-14)22-13-20(23(27)25-17-5-3-4-6-17)19-12-16(24)9-10-21(19)26-22/h7-13,17H,3-6H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.136 kcal/mol

Physical Properties
Molecular Weight: 423.354 g/mol	logS: -7.50888	SlogP: 5.95354	Reactive groups: 0

Topological Properties
Globularity: 0.0981947	Sterimol/B1: 2.13723	Sterimol/B2: 2.40534	Sterimol/B3: 5.53083
Sterimol/B4: 13.0617	Sterimol/L: 14.5692

Surface and Volume Properties
Accessible surface: 674.582	Positive charged surface: 371.323	Negative charged surface: 293.533	Volume: 384.375
Hydrophobic surface: 637.611	Hydrophilic surface: 36.971

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.