MMsINC Database Search


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MMsINC code: MMs00105090

Type: Neutral
Formula: C₂₂H₂₁FN₂O

SMILES:

Fc1ccccc1C(=O)N1CCN(CC1)Cc1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.457 kcal/mol

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

Topological Properties
Globularity: 0.133376	Sterimol/B1: 2.31352	Sterimol/B2: 4.58587	Sterimol/B3: 5.20507
Sterimol/B4: 6.16617	Sterimol/L: 15.7969

Surface and Volume Properties
Accessible surface: 586.432	Positive charged surface: 355.011	Negative charged surface: 223.233	Volume: 340.75
Hydrophobic surface: 549.869	Hydrophilic surface: 36.563

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

MMs00105091
ASINEX-ZINC00273084