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MMsINC code: MMs02007196

Type: Neutral
Formula: C₁₅H₁₇BrN₂O

SMILES:

Brc1cc2c(nc(C)c(CN3CCCC3)c2O)cc1

InChI:

InChI=1/C15H17BrN2O/c1-10-13(9-18-6-2-3-7-18)15(19)12-8-11(16)4-5-14(12)17-10/h4-5,8H,2-3,6-7,9H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9459 kcal/mol

Physical Properties
Molecular Weight: 321.218 g/mol	logS: -3.43908	SlogP: 3.87352	Reactive groups: 0

Topological Properties
Globularity: 0.0945566	Sterimol/B1: 2.40391	Sterimol/B2: 3.43151	Sterimol/B3: 3.76639
Sterimol/B4: 7.82084	Sterimol/L: 14.655

Surface and Volume Properties
Accessible surface: 509.151	Positive charged surface: 303.178	Negative charged surface: 200.853	Volume: 275.5
Hydrophobic surface: 455.341	Hydrophilic surface: 53.81

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02007197
IFLAB-ZINC03947231