MMsINC Database Search


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MMsINC code: MMs00731446

Type: Neutral
Formula: C₁₈H₂₀FNO₂

SMILES:

Fc1cc(NCCC(=O)c2ccc(OCCC)cc2)ccc1

InChI:

InChI=1/C18H20FNO2/c1-2-12-22-17-8-6-14(7-9-17)18(21)10-11-20-16-5-3-4-15(19)13-16/h3-9,13,20H,2,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.151 kcal/mol

Physical Properties
Molecular Weight: 301.361 g/mol	logS: -4.03685	SlogP: 4.2994	Reactive groups: 0

Topological Properties
Globularity: 0.00686785	Sterimol/B1: 2.37498	Sterimol/B2: 2.378	Sterimol/B3: 2.59737
Sterimol/B4: 6.52038	Sterimol/L: 20.6988

Surface and Volume Properties
Accessible surface: 594.009	Positive charged surface: 365.239	Negative charged surface: 228.77	Volume: 298.375
Hydrophobic surface: 514.252	Hydrophilic surface: 79.757

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: no related molecules available.