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MMsINC code: MMs00682676

Type: Neutral
Formula: C₁₇H₁₇BrClN₃O

SMILES:

Brc1cc(cnc1)C(=O)Nc1cc(Cl)c(N2CCCCC2)cc1

InChI:

InChI=1/C17H17BrClN3O/c18-13-8-12(10-20-11-13)17(23)21-14-4-5-16(15(19)9-14)22-6-2-1-3-7-22/h4-5,8-11H,1-3,6-7H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.281 kcal/mol

Physical Properties
Molecular Weight: 394.7 g/mol	logS: -4.60297	SlogP: 4.7401	Reactive groups: 0

Topological Properties
Globularity: 0.0408625	Sterimol/B1: 3.18299	Sterimol/B2: 3.93995	Sterimol/B3: 4.42916
Sterimol/B4: 5.39663	Sterimol/L: 18.4056

Surface and Volume Properties
Accessible surface: 593.968	Positive charged surface: 331.995	Negative charged surface: 261.972	Volume: 323.375
Hydrophobic surface: 531.613	Hydrophilic surface: 62.355

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.