MMsINC Database Search


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MMsINC code: MMs01717885

Type: Neutral
Formula: C₁₉H₁₆BrNO₂

SMILES:

Brc1cc(\C=C(\C(=O)c2ccccc2)/C#N)c(OCCC)cc1

InChI:

InChI=1/C19H16BrNO2/c1-2-10-23-18-9-8-17(20)12-15(18)11-16(13-21)19(22)14-6-4-3-5-7-14/h3-9,11-12H,2,10H2,1H3/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7327 kcal/mol

Physical Properties
Molecular Weight: 370.246 g/mol	logS: -6.02022	SlogP: 5.02778	Reactive groups: 1

Topological Properties
Globularity: 0.0583299	Sterimol/B1: 2.55751	Sterimol/B2: 3.50975	Sterimol/B3: 4.01814
Sterimol/B4: 9.91382	Sterimol/L: 16.595

Surface and Volume Properties
Accessible surface: 604.624	Positive charged surface: 297.733	Negative charged surface: 306.891	Volume: 322.75
Hydrophobic surface: 504.385	Hydrophilic surface: 100.239

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

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Ions/Tautomers related molecules: no related molecules available.