MMsINC Database Search


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MMsINC code: MMs00708488

Type: Neutral
Formula: C₂₀H₂₀FNO

SMILES:

Fc1ccc(cc1)CNCCC(c1ccccc1)c1occc1

InChI:

InChI=1/C20H20FNO/c21-18-10-8-16(9-11-18)15-22-13-12-19(20-7-4-14-23-20)17-5-2-1-3-6-17/h1-11,14,19,22H,12-13,15H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0061 kcal/mol

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

Topological Properties
Globularity: 0.102589	Sterimol/B1: 2.10394	Sterimol/B2: 3.42823	Sterimol/B3: 4.42719
Sterimol/B4: 8.55711	Sterimol/L: 16.6791

Surface and Volume Properties
Accessible surface: 601.029	Positive charged surface: 336.21	Negative charged surface: 264.819	Volume: 314.375
Hydrophobic surface: 576.999	Hydrophilic surface: 24.03

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00708489
CHEMBRIDGE-ZINC02374008