MMsINC Database Search


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MMsINC code: MMs00552816

Type: Neutral
Formula: C₂₃H₂₁BrN₂

SMILES:

Br\C(=C/c1ccccc1)\C=N\N(Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C23H21BrN2/c24-23(16-20-10-4-1-5-11-20)17-25-26(18-21-12-6-2-7-13-21)19-22-14-8-3-9-15-22/h1-17H,18-19H2/b23-16+,25-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.554 kcal/mol

Physical Properties
Molecular Weight: 405.339 g/mol	logS: -6.45933	SlogP: 6.7523	Reactive groups: 0

Topological Properties
Globularity: 0.189551	Sterimol/B1: 2.79	Sterimol/B2: 3.71501	Sterimol/B3: 6.74165
Sterimol/B4: 9.09082	Sterimol/L: 15.0525

Surface and Volume Properties
Accessible surface: 643.686	Positive charged surface: 320.625	Negative charged surface: 323.06	Volume: 379
Hydrophobic surface: 625.84	Hydrophilic surface: 17.846

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.