MMsINC Database Search


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MMsINC code: MMs03351789

Type: Neutral
Formula: C₁₇H₂₁BrN₂O₂

SMILES:

Brc1ccc(N2C(=O)C(NC3CCCCC3C)CC2=O)cc1

InChI:

InChI=1/C17H21BrN2O2/c1-11-4-2-3-5-14(11)19-15-10-16(21)20(17(15)22)13-8-6-12(18)7-9-13/h6-9,11,14-15,19H,2-5,10H2,1H3/t11-,14+,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.295 kcal/mol

Physical Properties
Molecular Weight: 365.271 g/mol	logS: -4.42929	SlogP: 3.2493	Reactive groups: 0

Topological Properties
Globularity: 0.0845094	Sterimol/B1: 2.31214	Sterimol/B2: 2.37205	Sterimol/B3: 5.48107
Sterimol/B4: 5.54303	Sterimol/L: 17.9106

Surface and Volume Properties
Accessible surface: 565.58	Positive charged surface: 306.701	Negative charged surface: 258.878	Volume: 312.625
Hydrophobic surface: 469.745	Hydrophilic surface: 95.835

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.