MMsINC Database Search


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MMsINC code: MMs02676676

Type: Neutral
Formula: C₁₇H₁₇BrN₂O

SMILES:

Brc1cc(-c2[nH]c3c(n2)cccc3)c(OCC(C)C)cc1

InChI:

InChI=1/C17H17BrN2O/c1-11(2)10-21-16-8-7-12(18)9-13(16)17-19-14-5-3-4-6-15(14)20-17/h3-9,11H,10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4923 kcal/mol

Physical Properties
Molecular Weight: 345.24 g/mol	logS: -6.36176	SlogP: 5.0272	Reactive groups: 0

Topological Properties
Globularity: 0.0327294	Sterimol/B1: 2.33467	Sterimol/B2: 2.57273	Sterimol/B3: 3.86889
Sterimol/B4: 10.6466	Sterimol/L: 14.0389

Surface and Volume Properties
Accessible surface: 550.244	Positive charged surface: 295.877	Negative charged surface: 254.367	Volume: 300.25
Hydrophobic surface: 486.226	Hydrophilic surface: 64.018

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.