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MMsINC code: MMs03669712

Type: Neutral
Formula: C₁₉H₂₁BrN₂O₂

SMILES:

Brc1cc(C(=O)c2ccccc2)c(NCC(=O)NCCCC)cc1

InChI:

InChI=1/C19H21BrN2O2/c1-2-3-11-21-18(23)13-22-17-10-9-15(20)12-16(17)19(24)14-7-5-4-6-8-14/h4-10,12,22H,2-3,11,13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4765 kcal/mol

Physical Properties
Molecular Weight: 389.293 g/mol	logS: -5.56131	SlogP: 4.0083	Reactive groups: 0

Topological Properties
Globularity: 0.0586298	Sterimol/B1: 3.99969	Sterimol/B2: 4.44136	Sterimol/B3: 6.16856
Sterimol/B4: 6.34612	Sterimol/L: 18.1061

Surface and Volume Properties
Accessible surface: 651.495	Positive charged surface: 362.696	Negative charged surface: 288.799	Volume: 347.25
Hydrophobic surface: 543.637	Hydrophilic surface: 107.858

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.