MMsINC Database Search


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MMsINC code: MMs00702236

Type: Neutral
Formula: C₂₂H₂₂FNO₂

SMILES:

Fc1cc(ccc1)COc1ccccc1CNc1ccc(OCC)cc1

InChI:

InChI=1/C22H22FNO2/c1-2-25-21-12-10-20(11-13-21)24-15-18-7-3-4-9-22(18)26-16-17-6-5-8-19(23)14-17/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)=89.0037 kcal/mol

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

Topological Properties
Globularity: 0.089395	Sterimol/B1: 3.31829	Sterimol/B2: 4.64128	Sterimol/B3: 6.76654
Sterimol/B4: 7.16577	Sterimol/L: 16.5992

Surface and Volume Properties
Accessible surface: 664.406	Positive charged surface: 397.003	Negative charged surface: 267.403	Volume: 351.375
Hydrophobic surface: 612.949	Hydrophilic surface: 51.457

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.