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MMsINC code: MMs03669824

Type: Neutral
Formula: C₁₈H₁₉BrN₂O₂

SMILES:

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

InChI:

InChI=1/C18H19BrN2O2/c1-2-10-20-17(22)12-21-16-9-8-14(19)11-15(16)18(23)13-6-4-3-5-7-13/h3-9,11,21H,2,10,12H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5375 kcal/mol

Physical Properties
Molecular Weight: 375.266 g/mol	logS: -5.04609	SlogP: 3.6182	Reactive groups: 0

Topological Properties
Globularity: 0.0749476	Sterimol/B1: 4.112	Sterimol/B2: 4.34919	Sterimol/B3: 5.85403
Sterimol/B4: 6.643	Sterimol/L: 16.9492

Surface and Volume Properties
Accessible surface: 616.899	Positive charged surface: 331.863	Negative charged surface: 285.036	Volume: 330.375
Hydrophobic surface: 510.93	Hydrophilic surface: 105.969

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.