MMsINC Database Search


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MMsINC code: MMs03439554

Type: Neutral
Formula: C₂₀H₁₉BrN₂O

SMILES:

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

InChI:

InChI=1/C20H19BrN2O/c1-13(2)12-22-20(24)17-11-19(14-7-9-15(21)10-8-14)23-18-6-4-3-5-16(17)18/h3-11,13H,12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4195 kcal/mol

Physical Properties
Molecular Weight: 383.289 g/mol	logS: -6.33587	SlogP: 5.0501	Reactive groups: 0

Topological Properties
Globularity: 0.0218411	Sterimol/B1: 2.38371	Sterimol/B2: 3.69795	Sterimol/B3: 6.33908
Sterimol/B4: 8.87949	Sterimol/L: 14.9369

Surface and Volume Properties
Accessible surface: 621.667	Positive charged surface: 308.852	Negative charged surface: 301.268	Volume: 340.75
Hydrophobic surface: 527.982	Hydrophilic surface: 93.685

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.