MMsINC Database Search


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MMsINC code: MMs00243256

Type: Neutral
Formula: C₁₈H₂₀FN₃O₂

SMILES:

Fc1ccccc1C(=O)Nc1ncc(NC(=O)C(C)(C)C)c(c1)C

InChI:

InChI=1/C18H20FN3O2/c1-11-9-15(20-10-14(11)21-17(24)18(2,3)4)22-16(23)12-7-5-6-8-13(12)19/h5-10H,1-4H3,(H,21,24)(H,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4467 kcal/mol

Physical Properties
Molecular Weight: 329.375 g/mol	logS: -3.6782	SlogP: 3.76602	Reactive groups: 0

Topological Properties
Globularity: 0.023895	Sterimol/B1: 2.19931	Sterimol/B2: 3.16146	Sterimol/B3: 3.51478
Sterimol/B4: 7.46214	Sterimol/L: 18.4143

Surface and Volume Properties
Accessible surface: 592.194	Positive charged surface: 358.179	Negative charged surface: 234.014	Volume: 314.25
Hydrophobic surface: 466.124	Hydrophilic surface: 126.07

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.