MMsINC Database Search


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MMsINC code: MMs01134391

Type: Neutral
Formula: C₂₀H₂₀FN₃O₂

SMILES:

Fc1ccccc1-c1nn(c(c1)C(=O)NC(C)C)-c1ccc(OC)cc1

InChI:

InChI=1/C20H20FN3O2/c1-13(2)22-20(25)19-12-18(16-6-4-5-7-17(16)21)23-24(19)14-8-10-15(26-3)11-9-14/h4-13H,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8391 kcal/mol

Physical Properties
Molecular Weight: 353.397 g/mol	logS: -5.2328	SlogP: 3.8252	Reactive groups: 0

Topological Properties
Globularity: 0.051672	Sterimol/B1: 2.10974	Sterimol/B2: 3.13264	Sterimol/B3: 4.68275
Sterimol/B4: 10.5857	Sterimol/L: 16.779

Surface and Volume Properties
Accessible surface: 625.858	Positive charged surface: 390.884	Negative charged surface: 234.974	Volume: 337.75
Hydrophobic surface: 532.788	Hydrophilic surface: 93.07

Pharmacophoric Properties
Hydrogen bond donors: 1	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.