MMsINC Database Search


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MMsINC code: MMs01316230

Type: Neutral
Formula: C₁₅H₂₂FN₃O

SMILES:

Fc1ccc(NCC(=O)NNC(CCC(C)C)=C)cc1

InChI:

InChI=1/C15H22FN3O/c1-11(2)4-5-12(3)18-19-15(20)10-17-14-8-6-13(16)7-9-14/h6-9,11,17-18H,3-5,10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5136 kcal/mol

Physical Properties
Molecular Weight: 279.359 g/mol	logS: -3.66275	SlogP: 2.8083	Reactive groups: 1

Topological Properties
Globularity: 0.0297718	Sterimol/B1: 2.15864	Sterimol/B2: 3.39095	Sterimol/B3: 4.69475
Sterimol/B4: 5.37568	Sterimol/L: 19.2044

Surface and Volume Properties
Accessible surface: 572.103	Positive charged surface: 347.469	Negative charged surface: 224.634	Volume: 285.625
Hydrophobic surface: 416.358	Hydrophilic surface: 155.745

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.