MMsINC Database Search


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MMsINC code: MMs00416941

Type: Neutral
Formula: C₁₇H₁₉BrN₂O₃

SMILES:

Brc1cc2c(N(CC(=O)NCC3CCCCC3)C(=O)C2=O)cc1

InChI:

InChI=1/C17H19BrN2O3/c18-12-6-7-14-13(8-12)16(22)17(23)20(14)10-15(21)19-9-11-4-2-1-3-5-11/h6-8,11H,1-5,9-10H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9431 kcal/mol

Physical Properties
Molecular Weight: 379.254 g/mol	logS: -5.37206	SlogP: 2.6749	Reactive groups: 0

Topological Properties
Globularity: 0.0567282	Sterimol/B1: 2.83244	Sterimol/B2: 3.34401	Sterimol/B3: 3.55876
Sterimol/B4: 7.29333	Sterimol/L: 17.4303

Surface and Volume Properties
Accessible surface: 589.976	Positive charged surface: 331.184	Negative charged surface: 258.792	Volume: 317.25
Hydrophobic surface: 458.825	Hydrophilic surface: 131.151

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

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.