MMsINC Database Search


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MMsINC code: MMs00636452

Type: Neutral
Formula: C₂₀H₁₉FN₂O₃

SMILES:

Fc1cc(NC(=O)C=2C(=O)N(c3c(cccc3)C=2O)CC(C)C)ccc1

InChI:

InChI=1/C20H19FN2O3/c1-12(2)11-23-16-9-4-3-8-15(16)18(24)17(20(23)26)19(25)22-14-7-5-6-13(21)10-14/h3-10,12,24H,11H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7233 kcal/mol

Physical Properties
Molecular Weight: 354.381 g/mol	logS: -4.81503	SlogP: 3.7361	Reactive groups: 0

Topological Properties
Globularity: 0.0296006	Sterimol/B1: 2.26837	Sterimol/B2: 2.98396	Sterimol/B3: 3.56435
Sterimol/B4: 9.15086	Sterimol/L: 16.1221

Surface and Volume Properties
Accessible surface: 584.834	Positive charged surface: 334.127	Negative charged surface: 250.708	Volume: 326.75
Hydrophobic surface: 461.468	Hydrophilic surface: 123.366

Pharmacophoric Properties
Hydrogen bond donors: 2	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.