MMsINC Database Search


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MMsINC code: MMs00670683

Type: Neutral
Formula: C₂₀H₂₂BrNO₂

SMILES:

Brc1ccccc1OCc1ccc(cc1)C(=O)N1CCCCC1C

InChI:

InChI=1/C20H22BrNO2/c1-15-6-4-5-13-22(15)20(23)17-11-9-16(10-12-17)14-24-19-8-3-2-7-18(19)21/h2-3,7-12,15H,4-6,13-14H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.307 kcal/mol

Physical Properties
Molecular Weight: 388.305 g/mol	logS: -5.41505	SlogP: 5.3091	Reactive groups: 0

Topological Properties
Globularity: 0.0453734	Sterimol/B1: 2.33555	Sterimol/B2: 3.66482	Sterimol/B3: 3.92892
Sterimol/B4: 6.38352	Sterimol/L: 18.2351

Surface and Volume Properties
Accessible surface: 622.673	Positive charged surface: 356.576	Negative charged surface: 266.097	Volume: 345.125
Hydrophobic surface: 581.568	Hydrophilic surface: 41.105

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

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Ions/Tautomers related molecules: no related molecules available.