MMsINC Database Search


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MMsINC code: MMs00638598

Type: Neutral
Formula: C₂₂H₂₂FNO₂

SMILES:

Fc1ccccc1COc1ccc(cc1)CNc1ccc(OCC)cc1

InChI:

InChI=1/C22H22FNO2/c1-2-25-20-13-9-19(10-14-20)24-15-17-7-11-21(12-8-17)26-16-18-5-3-4-6-22(18)23/h3-14,24H,2,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6675 kcal/mol

Physical Properties
Molecular Weight: 351.421 g/mol	logS: -5.44009	SlogP: 5.9483	Reactive groups: 0

Topological Properties
Globularity: 0.0253467	Sterimol/B1: 2.91464	Sterimol/B2: 3.90568	Sterimol/B3: 4.39942
Sterimol/B4: 4.44808	Sterimol/L: 23.4283

Surface and Volume Properties
Accessible surface: 666.203	Positive charged surface: 399.462	Negative charged surface: 266.742	Volume: 351.25
Hydrophobic surface: 612.923	Hydrophilic surface: 53.28

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.