MMsINC Database Search


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MMsINC code: MMs00084034

Type: Neutral
Formula: C₁₅H₁₆FNO

SMILES:

Fc1ccc(cc1)CNCc1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5659 kcal/mol

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

Topological Properties
Globularity: 0.0939435	Sterimol/B1: 2.92917	Sterimol/B2: 3.10192	Sterimol/B3: 4.41619
Sterimol/B4: 5.27211	Sterimol/L: 15.9795

Surface and Volume Properties
Accessible surface: 504.347	Positive charged surface: 321.439	Negative charged surface: 182.908	Volume: 247.875
Hydrophobic surface: 469.511	Hydrophilic surface: 34.836

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

MMs00084035
ASINEX-ZINC00172164