MMsINC Database Search


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MMsINC code: MMs00183580

Type: Neutral
Formula: C₁₇H₂₁BrN₂O₂

SMILES:

Brc1ccc(N2CC(CC2=O)C(=O)NC2CCCCC2)cc1

InChI:

InChI=1/C17H21BrN2O2/c18-13-6-8-15(9-7-13)20-11-12(10-16(20)21)17(22)19-14-4-2-1-3-5-14/h6-9,12,14H,1-5,10-11H2,(H,19,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1231 kcal/mol

Physical Properties
Molecular Weight: 365.271 g/mol	logS: -4.00232	SlogP: 3.2509	Reactive groups: 0

Topological Properties
Globularity: 0.0507318	Sterimol/B1: 3.29962	Sterimol/B2: 3.79416	Sterimol/B3: 4.02728
Sterimol/B4: 5.16188	Sterimol/L: 19.1956

Surface and Volume Properties
Accessible surface: 577.746	Positive charged surface: 342.411	Negative charged surface: 235.335	Volume: 315.875
Hydrophobic surface: 508.101	Hydrophilic surface: 69.645

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.