MMsINC Database Search


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MMsINC code: MMs00637876

Type: Neutral
Formula: C₂₀H₂₂BrNO₂

SMILES:

Brc1ccccc1OCc1ccc(cc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C20H22BrNO2/c21-18-8-4-5-9-19(18)24-14-15-10-12-16(13-11-15)20(23)22-17-6-2-1-3-7-17/h4-5,8-13,17H,1-3,6-7,14H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1941 kcal/mol

Physical Properties
Molecular Weight: 388.305 g/mol	logS: -5.91082	SlogP: 5.357	Reactive groups: 0

Topological Properties
Globularity: 0.0349359	Sterimol/B1: 2.28828	Sterimol/B2: 3.19568	Sterimol/B3: 5.05986
Sterimol/B4: 5.07309	Sterimol/L: 20.5326

Surface and Volume Properties
Accessible surface: 643.906	Positive charged surface: 366.636	Negative charged surface: 277.271	Volume: 346.25
Hydrophobic surface: 604.419	Hydrophilic surface: 39.487

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.