MMsINC Database Search


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MMsINC code: MMs00649528

Type: Neutral
Formula: C₂₂H₂₂FNO₂

SMILES:

Fc1ccc(cc1)COc1ccc(cc1OCC)CNc1ccccc1

InChI:

InChI=1/C22H22FNO2/c1-2-25-22-14-18(15-24-20-6-4-3-5-7-20)10-13-21(22)26-16-17-8-11-19(23)12-9-17/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)=95.121 kcal/mol

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

Topological Properties
Globularity: 0.0614975	Sterimol/B1: 2.37423	Sterimol/B2: 3.75364	Sterimol/B3: 3.80645
Sterimol/B4: 8.41359	Sterimol/L: 20.6412

Surface and Volume Properties
Accessible surface: 670.653	Positive charged surface: 406.251	Negative charged surface: 264.402	Volume: 350.125
Hydrophobic surface: 614.385	Hydrophilic surface: 56.268

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.