MMsINC Database Search


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MMsINC code: MMs03887685

Type: Ionized
Formula: C₁₈H₂₂BrFNO+

SMILES:

Brc1cc(C[NH2+]CC(C)C)c(OCc2ccc(F)cc2)cc1

InChI:

InChI=1/C18H21BrFNO/c1-13(2)10-21-11-15-9-16(19)5-8-18(15)22-12-14-3-6-17(20)7-4-14/h3-9,13,21H,10-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.903 kcal/mol

Physical Properties
Molecular Weight: 367.282 g/mol	logS: -5.03539	SlogP: 4.4194	Reactive groups: 0

Topological Properties
Globularity: 0.128476	Sterimol/B1: 2.49856	Sterimol/B2: 3.34632	Sterimol/B3: 4.22021
Sterimol/B4: 8.29946	Sterimol/L: 15.2436

Surface and Volume Properties
Accessible surface: 575.887	Positive charged surface: 327.483	Negative charged surface: 248.404	Volume: 330.5
Hydrophobic surface: 523.276	Hydrophilic surface: 52.611

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

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:

MMs03887684
PUBCHEM-ZINC06883555