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MMsINC code: MMs02285348

Type: Neutral
Formula: C₁₉H₃₂BrNO

SMILES:

Brc1ccc(cc1C)C(O)CN(CCCCC)CCCCC

InChI:

InChI=1/C19H32BrNO/c1-4-6-8-12-21(13-9-7-5-2)15-19(22)17-10-11-18(20)16(3)14-17/h10-11,14,19,22H,4-9,12-13,15H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0928 kcal/mol

Physical Properties
Molecular Weight: 370.375 g/mol	logS: -5.42349	SlogP: 5.56882	Reactive groups: 0

Topological Properties
Globularity: 0.0742369	Sterimol/B1: 2.46508	Sterimol/B2: 2.83722	Sterimol/B3: 4.56679
Sterimol/B4: 12.7348	Sterimol/L: 16.4411

Surface and Volume Properties
Accessible surface: 682.789	Positive charged surface: 445.01	Negative charged surface: 237.778	Volume: 363
Hydrophobic surface: 600.988	Hydrophilic surface: 81.801

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02285349
NCID-ZINC01644104