MMsINC Database Search


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MMsINC code: MMs00192841

Type: Neutral
Formula: C₁₇H₂₁BrN₂O₂

SMILES:

Brc1cc(NC(=O)C2CC(=O)N(C2)C2CCCCC2)ccc1

InChI:

InChI=1/C17H21BrN2O2/c18-13-5-4-6-14(10-13)19-17(22)12-9-16(21)20(11-12)15-7-2-1-3-8-15/h4-6,10,12,15H,1-3,7-9,11H2,(H,19,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.833 kcal/mol

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

Topological Properties
Globularity: 0.0544013	Sterimol/B1: 3.51232	Sterimol/B2: 3.74212	Sterimol/B3: 5.25541
Sterimol/B4: 5.72236	Sterimol/L: 16.2312

Surface and Volume Properties
Accessible surface: 577.256	Positive charged surface: 342.692	Negative charged surface: 234.564	Volume: 317.125
Hydrophobic surface: 520.373	Hydrophilic surface: 56.883

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

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Ions/Tautomers related molecules: no related molecules available.