MMsINC Database Search


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

MMsINC code: MMs00790487

Type: Neutral
Formula: C₁₇H₂₁BrN₂O₂

SMILES:

Brc1ccccc1NC(=O)C1CC(=O)N(C1)C1CCCCC1

InChI:

InChI=1/C17H21BrN2O2/c18-14-8-4-5-9-15(14)19-17(22)12-10-16(21)20(11-12)13-6-2-1-3-7-13/h4-5,8-9,12-13H,1-3,6-7,10-11H2,(H,19,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9702 kcal/mol

Physical Properties
Molecular Weight: 365.271 g/mol	logS: -4.00232	SlogP: 3.5688	Reactive groups: 0

Topological Properties
Globularity: 0.0562393	Sterimol/B1: 2.51755	Sterimol/B2: 3.38142	Sterimol/B3: 3.89203
Sterimol/B4: 6.61886	Sterimol/L: 17.5876

Surface and Volume Properties
Accessible surface: 567.776	Positive charged surface: 344.956	Negative charged surface: 222.82	Volume: 314.625
Hydrophobic surface: 510.987	Hydrophilic surface: 56.789

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.