MMsINC Database Search


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MMsINC code: MMs00869271

Type: Neutral
Formula: C₂₀H₁₉F₂NO

SMILES:

Fc1ccccc1CNCCC(c1ccc(F)cc1)c1occc1

InChI:

InChI=1/C20H19F2NO/c21-17-9-7-15(8-10-17)18(20-6-3-13-24-20)11-12-23-14-16-4-1-2-5-19(16)22/h1-10,13,18,23H,11-12,14H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8861 kcal/mol

Physical Properties
Molecular Weight: 327.374 g/mol	logS: -5.14051	SlogP: 5.136	Reactive groups: 0

Topological Properties
Globularity: 0.0984911	Sterimol/B1: 2.96791	Sterimol/B2: 4.80529	Sterimol/B3: 4.89441
Sterimol/B4: 5.99275	Sterimol/L: 16.6633

Surface and Volume Properties
Accessible surface: 603.048	Positive charged surface: 327.148	Negative charged surface: 275.899	Volume: 317.375
Hydrophobic surface: 582.114	Hydrophilic surface: 20.934

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00869272
CHEMDIV-ZINC01900285