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MMsINC code: MMs01948390

Type: Neutral
Formula: C₁₅H₁₈BrN₃O

SMILES:

Brc1cc2cc([nH]c2cc1)C(=O)N1CCN(CC1)CC

InChI:

InChI=1/C15H18BrN3O/c1-2-18-5-7-19(8-6-18)15(20)14-10-11-9-12(16)3-4-13(11)17-14/h3-4,9-10,17H,2,5-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9034 kcal/mol

Physical Properties
Molecular Weight: 336.233 g/mol	logS: -3.33217	SlogP: 2.7081	Reactive groups: 0

Topological Properties
Globularity: 0.0593416	Sterimol/B1: 2.05616	Sterimol/B2: 3.17136	Sterimol/B3: 3.56574
Sterimol/B4: 6.99721	Sterimol/L: 16.4226

Surface and Volume Properties
Accessible surface: 543.959	Positive charged surface: 311.578	Negative charged surface: 226.36	Volume: 285.5
Hydrophobic surface: 468.71	Hydrophilic surface: 75.249

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

MMs01948391
IBS-ZINC05451650