MMsINC Database Search


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

MMsINC code: MMs00361951

Type: Neutral
Formula: C₂₁H₂₃BrN₂O₂

SMILES:

Brc1ccc(N2CC(CC2=O)C(=O)Nc2ccccc2C(C)(C)C)cc1

InChI:

InChI=1/C21H23BrN2O2/c1-21(2,3)17-6-4-5-7-18(17)23-20(26)14-12-19(25)24(13-14)16-10-8-15(22)9-11-16/h4-11,14H,12-13H2,1-3H3,(H,23,26)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.175 kcal/mol

Physical Properties
Molecular Weight: 415.331 g/mol	logS: -6.06117	SlogP: 4.7382	Reactive groups: 0

Topological Properties
Globularity: 0.0410874	Sterimol/B1: 2.75212	Sterimol/B2: 2.78803	Sterimol/B3: 4.0541
Sterimol/B4: 7.28625	Sterimol/L: 18.8946

Surface and Volume Properties
Accessible surface: 627.131	Positive charged surface: 328.373	Negative charged surface: 298.759	Volume: 367.375
Hydrophobic surface: 526.689	Hydrophilic surface: 100.442

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.