MMsINC Database Search


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MMsINC code: MMs02216239

Type: Neutral
Formula: C₁₃H₁₇FN₂O

SMILES:

Fc1cc(NC(=O)N2CCCCC2C)ccc1

InChI:

InChI=1/C13H17FN2O/c1-10-5-2-3-8-16(10)13(17)15-12-7-4-6-11(14)9-12/h4,6-7,9-10H,2-3,5,8H2,1H3,(H,15,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6374 kcal/mol

Physical Properties
Molecular Weight: 236.29 g/mol	logS: -2.69854	SlogP: 3.232	Reactive groups: 0

Topological Properties
Globularity: 0.0473851	Sterimol/B1: 2.22896	Sterimol/B2: 2.74475	Sterimol/B3: 3.32965
Sterimol/B4: 6.54965	Sterimol/L: 13.7469

Surface and Volume Properties
Accessible surface: 438.531	Positive charged surface: 294.336	Negative charged surface: 144.195	Volume: 227.75
Hydrophobic surface: 400.22	Hydrophilic surface: 38.311

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.