MMsINC Database Search


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MMsINC code: MMs00105142

Type: Neutral
Formula: C₂₂H₂₁FN₂O

SMILES:

Fc1ccc(cc1)C(=O)N1CCN(CC1)Cc1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.544 kcal/mol

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

Topological Properties
Globularity: 0.122579	Sterimol/B1: 2.29425	Sterimol/B2: 4.86801	Sterimol/B3: 4.87265
Sterimol/B4: 6.10352	Sterimol/L: 16.0787

Surface and Volume Properties
Accessible surface: 601.145	Positive charged surface: 352.47	Negative charged surface: 238.623	Volume: 339.25
Hydrophobic surface: 563.116	Hydrophilic surface: 38.029

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

MMs00105143
ASINEX-ZINC00273147