MMsINC Database Search


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MMsINC code: MMs00639322

Type: Neutral
Formula: C₂₀H₁₉BrN₂O

SMILES:

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

InChI:

InChI=1/C20H19BrN2O/c1-3-13(2)22-20(24)17-12-19(14-8-10-15(21)11-9-14)23-18-7-5-4-6-16(17)18/h4-13H,3H2,1-2H3,(H,22,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0824 kcal/mol

Physical Properties
Molecular Weight: 383.289 g/mol	logS: -6.46131	SlogP: 5.1926	Reactive groups: 0

Topological Properties
Globularity: 0.0651245	Sterimol/B1: 2.13975	Sterimol/B2: 4.87117	Sterimol/B3: 5.44298
Sterimol/B4: 9.3929	Sterimol/L: 14.6013

Surface and Volume Properties
Accessible surface: 609.714	Positive charged surface: 303.218	Negative charged surface: 295.663	Volume: 340.875
Hydrophobic surface: 525.269	Hydrophilic surface: 84.445

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.