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MMsINC code: MMs01084413

Type: Neutral
Formula: C₁₇H₁₇BrN₂O

SMILES:

Brc1cc2c(N(Cc3ccccc3)C(=O)C2CCN)cc1

InChI:

InChI=1/C17H17BrN2O/c18-13-6-7-16-15(10-13)14(8-9-19)17(21)20(16)11-12-4-2-1-3-5-12/h1-7,10,14H,8-9,11,19H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1543 kcal/mol

Physical Properties
Molecular Weight: 345.24 g/mol	logS: -4.29083	SlogP: 3.6947	Reactive groups: 0

Topological Properties
Globularity: 0.100338	Sterimol/B1: 2.25127	Sterimol/B2: 3.50833	Sterimol/B3: 4.71564
Sterimol/B4: 8.63353	Sterimol/L: 14.0205

Surface and Volume Properties
Accessible surface: 542.863	Positive charged surface: 291.304	Negative charged surface: 251.559	Volume: 300.5
Hydrophobic surface: 446.298	Hydrophilic surface: 96.565

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01084414
CHEMSTAR-ZINC03151823