MMsINC Database Search


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MMsINC code: MMs00275147

Type: Neutral
Formula: C₁₆H₁₈FNO

SMILES:

Fc1ccccc1CNCCc1ccc(OC)cc1

InChI:

InChI=1/C16H18FNO/c1-19-15-8-6-13(7-9-15)10-11-18-12-14-4-2-3-5-16(14)17/h2-9,18H,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2881 kcal/mol

Physical Properties
Molecular Weight: 259.324 g/mol	logS: -3.30011	SlogP: 3.43297	Reactive groups: 0

Topological Properties
Globularity: 0.0306897	Sterimol/B1: 2.50119	Sterimol/B2: 3.20078	Sterimol/B3: 3.86568
Sterimol/B4: 4.70145	Sterimol/L: 18.3968

Surface and Volume Properties
Accessible surface: 530.27	Positive charged surface: 345.588	Negative charged surface: 184.682	Volume: 263.625
Hydrophobic surface: 500.981	Hydrophilic surface: 29.289

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

MMs00275148
ASINEX-ZINC02573271