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MMsINC code: MMs02485691

Type: Ionized
Formula: C₁₈H₂₇BrNO+

SMILES:

Brc1ccc(cc1)\C=C/C(=O)C(CCCCC)C[NH+](C)C

InChI:

InChI=1/C18H26BrNO/c1-4-5-6-7-16(14-20(2)3)18(21)13-10-15-8-11-17(19)12-9-15/h8-13,16H,4-7,14H2,1-3H3/p+1/b13-10-/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2386 kcal/mol

Physical Properties
Molecular Weight: 353.324 g/mol	logS: -5.30407	SlogP: 3.3724	Reactive groups: 1

Topological Properties
Globularity: 0.0902643	Sterimol/B1: 2.26707	Sterimol/B2: 4.18429	Sterimol/B3: 4.23807
Sterimol/B4: 8.06678	Sterimol/L: 18.4302

Surface and Volume Properties
Accessible surface: 639.342	Positive charged surface: 428.38	Negative charged surface: 210.962	Volume: 345.875
Hydrophobic surface: 555.465	Hydrophilic surface: 83.877

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02485690
NCID-ZINC05665227