MMsINC Database Search


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MMsINC code: MMs00396039

Type: Neutral
Formula: C₁₅H₁₆FNO

SMILES:

Fc1cc(ccc1)CNCc1ccccc1OC

InChI:

InChI=1/C15H16FNO/c1-18-15-8-3-2-6-13(15)11-17-10-12-5-4-7-14(16)9-12/h2-9,17H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.223 kcal/mol

Physical Properties
Molecular Weight: 245.297 g/mol	logS: -3.23864	SlogP: 3.6569	Reactive groups: 0

Topological Properties
Globularity: 0.102129	Sterimol/B1: 2.34747	Sterimol/B2: 3.38294	Sterimol/B3: 3.47141
Sterimol/B4: 7.18959	Sterimol/L: 13.9714

Surface and Volume Properties
Accessible surface: 498.001	Positive charged surface: 317.416	Negative charged surface: 180.585	Volume: 246.875
Hydrophobic surface: 475.414	Hydrophilic surface: 22.587

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

MMs00396040
ASINEX-ZINC04891701