MMsINC Database Search


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MMsINC code: MMs00243371

Type: Neutral
Formula: C₂₂H₂₀FN₃O₅

SMILES:

Fc1ccccc1C(=O)Nc1ncc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1

InChI:

InChI=1/C22H20FN3O5/c1-29-17-10-13(11-18(30-2)20(17)31-3)21(27)25-14-8-9-19(24-12-14)26-22(28)15-6-4-5-7-16(15)23/h4-12H,1-3H3,(H,25,27)(H,24,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.778 kcal/mol

Physical Properties
Molecular Weight: 425.416 g/mol	logS: -4.8241	SlogP: 3.7511	Reactive groups: 0

Topological Properties
Globularity: 0.0194214	Sterimol/B1: 2.20135	Sterimol/B2: 2.94118	Sterimol/B3: 3.6363
Sterimol/B4: 9.39501	Sterimol/L: 22.4232

Surface and Volume Properties
Accessible surface: 716.404	Positive charged surface: 503.685	Negative charged surface: 212.718	Volume: 381.875
Hydrophobic surface: 608.027	Hydrophilic surface: 108.377

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.