MMsINC Database Search


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MMsINC code: MMs02521061

Type: Neutral
Formula: C₁₆H₁₈FNO

SMILES:

Fc1ccccc1CN(Cc1ccccc1)CCO

InChI:

InChI=1/C16H18FNO/c17-16-9-5-4-8-15(16)13-18(10-11-19)12-14-6-2-1-3-7-14/h1-9,19H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3397 kcal/mol

Physical Properties
Molecular Weight: 259.324 g/mol	logS: -3.11667	SlogP: 3.353	Reactive groups: 0

Topological Properties
Globularity: 0.195579	Sterimol/B1: 2.7338	Sterimol/B2: 3.28578	Sterimol/B3: 4.38604
Sterimol/B4: 7.39445	Sterimol/L: 12.927

Surface and Volume Properties
Accessible surface: 491.029	Positive charged surface: 313.917	Negative charged surface: 177.112	Volume: 262.375
Hydrophobic surface: 442.455	Hydrophilic surface: 48.574

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02521062
NIH-ZINC00278773