MMsINC Database Search


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MMsINC code: MMs01948664

Type: Neutral
Formula: C₁₈H₂₁BrN₂O₃

SMILES:

Brc1cc2c([nH]c(C(=O)N3CC(CCC3)C(OCC)=O)c2C)cc1

InChI:

InChI=1/C18H21BrN2O3/c1-3-24-18(23)12-5-4-8-21(10-12)17(22)16-11(2)14-9-13(19)6-7-15(14)20-16/h6-7,9,12,20H,3-5,8,10H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1767 kcal/mol

Physical Properties
Molecular Weight: 393.281 g/mol	logS: -4.16294	SlogP: 3.65412	Reactive groups: 0

Topological Properties
Globularity: 0.182014	Sterimol/B1: 2.5228	Sterimol/B2: 4.17039	Sterimol/B3: 4.44113
Sterimol/B4: 10.0326	Sterimol/L: 14.935

Surface and Volume Properties
Accessible surface: 613.134	Positive charged surface: 347.057	Negative charged surface: 262.847	Volume: 335.875
Hydrophobic surface: 502.585	Hydrophilic surface: 110.549

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.