MMsINC Database Search


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MMsINC code: MMs03545407

Type: Neutral
Formula: C₁₉H₂₂FNO₂

SMILES:

Fc1ccc(cc1)C(OCCN1CCOCC1)c1ccccc1

InChI:

InChI=1/C19H22FNO2/c20-18-8-6-17(7-9-18)19(16-4-2-1-3-5-16)23-15-12-21-10-13-22-14-11-21/h1-9,19H,10-15H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9435 kcal/mol

Physical Properties
Molecular Weight: 315.388 g/mol	logS: -3.75333	SlogP: 3.3594	Reactive groups: 0

Topological Properties
Globularity: 0.173366	Sterimol/B1: 2.12089	Sterimol/B2: 3.54326	Sterimol/B3: 4.11418
Sterimol/B4: 9.26876	Sterimol/L: 14.002

Surface and Volume Properties
Accessible surface: 580.257	Positive charged surface: 394.755	Negative charged surface: 185.501	Volume: 317.75
Hydrophobic surface: 566.266	Hydrophilic surface: 13.991

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03545408
PUBCHEM-ZINC06116443