MMsINC Database Search


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MMsINC code: MMs00706626

Type: Neutral
Formula: C₂₀H₂₀FNO

SMILES:

Fc1ccccc1CNCCC(c1ccccc1)c1occc1

InChI:

InChI=1/C20H20FNO/c21-19-10-5-4-9-17(19)15-22-13-12-18(20-11-6-14-23-20)16-7-2-1-3-8-16/h1-11,14,18,22H,12-13,15H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2175 kcal/mol

Physical Properties
Molecular Weight: 309.384 g/mol	logS: -4.84553	SlogP: 4.9969	Reactive groups: 0

Topological Properties
Globularity: 0.0955955	Sterimol/B1: 2.09847	Sterimol/B2: 3.42663	Sterimol/B3: 4.43811
Sterimol/B4: 8.5396	Sterimol/L: 16.4457

Surface and Volume Properties
Accessible surface: 599.02	Positive charged surface: 336.22	Negative charged surface: 262.8	Volume: 317
Hydrophobic surface: 577.537	Hydrophilic surface: 21.483

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00706627
CHEMBRIDGE-ZINC02302170