MMsINC Database Search


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MMsINC code: MMs00980047

Type: Neutral
Formula: C₂₁H₂₀F₂N₂O₃

SMILES:

Fc1cc(F)ccc1NC(=O)CCCc1noc(c1)-c1ccc(OCC)cc1

InChI:

InChI=1/C21H20F2N2O3/c1-2-27-17-9-6-14(7-10-17)20-13-16(25-28-20)4-3-5-21(26)24-19-11-8-15(22)12-18(19)23/h6-13H,2-5H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6178 kcal/mol

Physical Properties
Molecular Weight: 386.398 g/mol	logS: -5.66203	SlogP: 4.97987	Reactive groups: 0

Topological Properties
Globularity: 0.0386231	Sterimol/B1: 2.38019	Sterimol/B2: 4.06913	Sterimol/B3: 4.28435
Sterimol/B4: 5.4685	Sterimol/L: 23.1079

Surface and Volume Properties
Accessible surface: 680.996	Positive charged surface: 402.73	Negative charged surface: 278.266	Volume: 352.875
Hydrophobic surface: 589.91	Hydrophilic surface: 91.086

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.