MMsINC Database Search


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MMsINC code: MMs02478529

Type: Neutral
Formula: C₂₀H₂₀FN₃O₂

SMILES:

Fc1cc(NC(=O)C2=Cc3c(OC2=N)cc(N(CC)CC)cc3)ccc1

InChI:

InChI=1/C20H20FN3O2/c1-3-24(4-2)16-9-8-13-10-17(19(22)26-18(13)12-16)20(25)23-15-7-5-6-14(21)11-15/h5-12,22H,3-4H2,1-2H3,(H,23,25)/b22-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7237 kcal/mol

Physical Properties
Molecular Weight: 353.397 g/mol	logS: -5.85459	SlogP: 4.06367	Reactive groups: 0

Topological Properties
Globularity: 0.0235264	Sterimol/B1: 1.7719	Sterimol/B2: 2.12563	Sterimol/B3: 4.53339
Sterimol/B4: 6.90681	Sterimol/L: 18.7844

Surface and Volume Properties
Accessible surface: 614.035	Positive charged surface: 372.154	Negative charged surface: 241.881	Volume: 335.75
Hydrophobic surface: 458.586	Hydrophilic surface: 155.449

Pharmacophoric Properties
Hydrogen bond donors: 2	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.