MMsINC Database Search


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MMsINC code: MMs01303453

Type: Neutral
Formula: C₂₀H₂₀FN₃O₂

SMILES:

Fc1cc(\N=C/2\Oc3cc(N(CC)CC)ccc3C=C\2C(=O)N)ccc1

InChI:

InChI=1/C20H20FN3O2/c1-3-24(4-2)16-9-8-13-10-17(19(22)25)20(26-18(13)12-16)23-15-7-5-6-14(21)11-15/h5-12H,3-4H2,1-2H3,(H2,22,25)/b23-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7847 kcal/mol

Physical Properties
Molecular Weight: 353.397 g/mol	logS: -5.85459	SlogP: 3.6632	Reactive groups: 0

Topological Properties
Globularity: 0.068649	Sterimol/B1: 3.07111	Sterimol/B2: 4.30821	Sterimol/B3: 5.84281
Sterimol/B4: 6.73876	Sterimol/L: 14.653

Surface and Volume Properties
Accessible surface: 601.748	Positive charged surface: 366.964	Negative charged surface: 234.784	Volume: 335.25
Hydrophobic surface: 440.432	Hydrophilic surface: 161.316

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.