MMsINC Database Search


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MMsINC code: MMs01188344

Type: Neutral
Formula: C₁₇H₂₂FN₃O

SMILES:

Fc1ccc(-n2ncc(C(=O)NCC(C)C)c2C(C)C)cc1

InChI:

InChI=1/C17H22FN3O/c1-11(2)9-19-17(22)15-10-20-21(16(15)12(3)4)14-7-5-13(18)6-8-14/h5-8,10-12H,9H2,1-4H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.733 kcal/mol

Physical Properties
Molecular Weight: 303.381 g/mol	logS: -3.42758	SlogP: 3.5206	Reactive groups: 0

Topological Properties
Globularity: 0.0495774	Sterimol/B1: 2.6652	Sterimol/B2: 3.37491	Sterimol/B3: 3.736
Sterimol/B4: 6.55248	Sterimol/L: 17.6335

Surface and Volume Properties
Accessible surface: 560.753	Positive charged surface: 350.073	Negative charged surface: 210.68	Volume: 303.125
Hydrophobic surface: 446.58	Hydrophilic surface: 114.173

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.