MMsINC Database Search


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MMsINC code: MMs00724055

Type: Neutral
Formula: C₁₈H₂₀FNO₂

SMILES:

Fc1ccc(NCCC(=O)c2ccc(OCCC)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2798 kcal/mol

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

Topological Properties
Globularity: 0.00684897	Sterimol/B1: 2.3758	Sterimol/B2: 2.37766	Sterimol/B3: 2.57273
Sterimol/B4: 6.53248	Sterimol/L: 20.9776

Surface and Volume Properties
Accessible surface: 597.041	Positive charged surface: 367.194	Negative charged surface: 229.847	Volume: 299.875
Hydrophobic surface: 517.12	Hydrophilic surface: 79.921

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.