MMsINC Database Search


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MMsINC code: MMs00600269

Type: Ionized
Formula: C₁₈H₂₁F₂N₂O+

SMILES:

Fc1cccc(F)c1C[NH+]1CCN(CC1)c1cc(OC)ccc1

InChI:

InChI=1/C18H20F2N2O/c1-23-15-5-2-4-14(12-15)22-10-8-21(9-11-22)13-16-17(19)6-3-7-18(16)20/h2-7,12H,8-11,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4219 kcal/mol

Physical Properties
Molecular Weight: 319.375 g/mol	logS: -3.74287	SlogP: 2.1449	Reactive groups: 0

Topological Properties
Globularity: 0.064514	Sterimol/B1: 2.56585	Sterimol/B2: 3.54543	Sterimol/B3: 4.00314
Sterimol/B4: 6.64143	Sterimol/L: 16.7659

Surface and Volume Properties
Accessible surface: 567.124	Positive charged surface: 395.868	Negative charged surface: 171.256	Volume: 310.375
Hydrophobic surface: 529.559	Hydrophilic surface: 37.565

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:

MMs00600268
CHEMBRIDGE-ZINC00277076