MMsINC Database Search


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MMsINC code: MMs00897265

Type: Neutral
Formula: C₂₀H₁₈F₂N₂O₃

SMILES:

Fc1cccc(F)c1NC(=O)C1=Cc2c(OC1=O)cc(N(CC)CC)cc2

InChI:

InChI=1/C20H18F2N2O3/c1-3-24(4-2)13-9-8-12-10-14(20(26)27-17(12)11-13)19(25)23-18-15(21)6-5-7-16(18)22/h5-11H,3-4H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.421 kcal/mol

Physical Properties
Molecular Weight: 372.371 g/mol	logS: -5.94881	SlogP: 3.7521	Reactive groups: 0

Topological Properties
Globularity: 0.0378812	Sterimol/B1: 2.5264	Sterimol/B2: 3.26424	Sterimol/B3: 4.35534
Sterimol/B4: 6.62078	Sterimol/L: 18.989

Surface and Volume Properties
Accessible surface: 617.965	Positive charged surface: 346.445	Negative charged surface: 271.519	Volume: 336.875
Hydrophobic surface: 467.208	Hydrophilic surface: 150.757

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.