MMsINC Database Search


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MMsINC code: MMs03277769

Type: Neutral
Formula: C₂₀H₁₉BrN₂O

SMILES:

Brc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCCC

InChI:

InChI=1/C20H19BrN2O/c1-2-3-12-22-20(24)17-13-19(14-8-10-15(21)11-9-14)23-18-7-5-4-6-16(17)18/h4-11,13H,2-3,12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2856 kcal/mol

Physical Properties
Molecular Weight: 383.289 g/mol	logS: -6.64932	SlogP: 5.1942	Reactive groups: 0

Topological Properties
Globularity: 0.0106642	Sterimol/B1: 2.42566	Sterimol/B2: 2.59852	Sterimol/B3: 6.99523
Sterimol/B4: 8.47005	Sterimol/L: 16.0702

Surface and Volume Properties
Accessible surface: 625.004	Positive charged surface: 326.383	Negative charged surface: 288.421	Volume: 339.75
Hydrophobic surface: 547.399	Hydrophilic surface: 77.605

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.