MMsINC Database Search


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MMsINC code: MMs00105162

Type: Neutral
Formula: C₂₂H₂₁FN₂O

SMILES:

Fc1ccccc1C(=O)N1CCN(CC1)Cc1cc2c(cc1)cccc2

InChI:

InChI=1/C22H21FN2O/c23-21-8-4-3-7-20(21)22(26)25-13-11-24(12-14-25)16-17-9-10-18-5-1-2-6-19(18)15-17/h1-10,15H,11-14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.15 kcal/mol

Physical Properties
Molecular Weight: 348.421 g/mol	logS: -5.41251	SlogP: 4.2033	Reactive groups: 0

Topological Properties
Globularity: 0.0550474	Sterimol/B1: 2.71362	Sterimol/B2: 4.10586	Sterimol/B3: 4.34749
Sterimol/B4: 4.75163	Sterimol/L: 18.9004

Surface and Volume Properties
Accessible surface: 604.582	Positive charged surface: 364.423	Negative charged surface: 229.896	Volume: 340.375
Hydrophobic surface: 567.555	Hydrophilic surface: 37.027

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules

MMs00105163
ASINEX-ZINC00273193