MMsINC Database Search


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MMsINC code: MMs00110292

Type: Neutral
Formula: C₂₂H₁₉FN₂O

SMILES:

Fc1ccc(cc1)C1Nc2c(cccc2)C(=O)N1c1ccc(cc1)CC

InChI:

InChI=1/C22H19FN2O/c1-2-15-7-13-18(14-8-15)25-21(16-9-11-17(23)12-10-16)24-20-6-4-3-5-19(20)22(25)26/h3-14,21,24H,2H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.59 kcal/mol

Physical Properties
Molecular Weight: 346.405 g/mol	logS: -6.12693	SlogP: 5.25467	Reactive groups: 0

Topological Properties
Globularity: 0.127379	Sterimol/B1: 3.51963	Sterimol/B2: 3.85772	Sterimol/B3: 4.09111
Sterimol/B4: 7.44226	Sterimol/L: 16.0852

Surface and Volume Properties
Accessible surface: 580.078	Positive charged surface: 330.273	Negative charged surface: 249.805	Volume: 334.875
Hydrophobic surface: 511.431	Hydrophilic surface: 68.647

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.