MMsINC Database Search


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MMsINC code: MMs01252768

Type: Neutral
Formula: C₂₀H₁₉BrN₂O₂

SMILES:

Brc1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)NCCCOC

InChI:

InChI=1/C20H19BrN2O2/c1-25-11-5-10-22-20(24)17-13-19(14-6-4-7-15(21)12-14)23-18-9-3-2-8-16(17)18/h2-4,6-9,12-13H,5,10-11H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1993 kcal/mol

Physical Properties
Molecular Weight: 399.288 g/mol	logS: -5.94953	SlogP: 4.4306	Reactive groups: 0

Topological Properties
Globularity: 0.0089124	Sterimol/B1: 2.39858	Sterimol/B2: 2.56734	Sterimol/B3: 6.78191
Sterimol/B4: 8.00019	Sterimol/L: 16.8432

Surface and Volume Properties
Accessible surface: 652.548	Positive charged surface: 371.514	Negative charged surface: 269.652	Volume: 349.875
Hydrophobic surface: 588.209	Hydrophilic surface: 64.339

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.