MMsINC Database Search


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MMsINC code: MMs02661322

Type: Neutral
Formula: C₁₈H₁₉BrN₂

SMILES:

Brc1cc(ccc1)-c1nc2c(n1CC(CC)C)cccc2

InChI:

InChI=1/C18H19BrN2/c1-3-13(2)12-21-17-10-5-4-9-16(17)20-18(21)14-7-6-8-15(19)11-14/h4-11,13H,3,12H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.696 kcal/mol

Physical Properties
Molecular Weight: 343.268 g/mol	logS: -6.72061	SlogP: 5.7783	Reactive groups: 0

Topological Properties
Globularity: 0.0709872	Sterimol/B1: 2.26037	Sterimol/B2: 2.30531	Sterimol/B3: 3.94084
Sterimol/B4: 9.73751	Sterimol/L: 14.1269

Surface and Volume Properties
Accessible surface: 523.957	Positive charged surface: 274.564	Negative charged surface: 249.393	Volume: 310.375
Hydrophobic surface: 467.306	Hydrophilic surface: 56.651

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.