MMsINC Database Search


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

MMsINC code: MMs00741188

Type: Neutral
Formula: C₂₀H₂₁BrN₂O₂

SMILES:

Brc1ccc(N2CC(CC2=O)C(=O)Nc2ccc(cc2)C(C)C)cc1

InChI:

InChI=1/C20H21BrN2O2/c1-13(2)14-3-7-17(8-4-14)22-20(25)15-11-19(24)23(12-15)18-9-5-16(21)6-10-18/h3-10,13,15H,11-12H2,1-2H3,(H,22,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2506 kcal/mol

Physical Properties
Molecular Weight: 401.304 g/mol	logS: -5.8594	SlogP: 4.5641	Reactive groups: 0

Topological Properties
Globularity: 0.0371927	Sterimol/B1: 2.14167	Sterimol/B2: 3.87565	Sterimol/B3: 4.76224
Sterimol/B4: 5.42374	Sterimol/L: 21.1351

Surface and Volume Properties
Accessible surface: 637.56	Positive charged surface: 347.953	Negative charged surface: 289.607	Volume: 351
Hydrophobic surface: 525.189	Hydrophilic surface: 112.371

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.