MMsINC Database Search


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MMsINC code: MMs01160331

Type: Neutral
Formula: C₁₆H₂₃FN₂O₂

SMILES:

Fc1ccccc1NC(=O)CNC(=O)C(CCCC)CC

InChI:

InChI=1/C16H23FN2O2/c1-3-5-8-12(4-2)16(21)18-11-15(20)19-14-10-7-6-9-13(14)17/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,18,21)(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8799 kcal/mol

Physical Properties
Molecular Weight: 294.37 g/mol	logS: -4.5263	SlogP: 3.0968	Reactive groups: 0

Topological Properties
Globularity: 0.0329195	Sterimol/B1: 2.56952	Sterimol/B2: 4.06613	Sterimol/B3: 4.10699
Sterimol/B4: 4.22555	Sterimol/L: 19.3758

Surface and Volume Properties
Accessible surface: 575.588	Positive charged surface: 373.809	Negative charged surface: 201.78	Volume: 295.625
Hydrophobic surface: 449.766	Hydrophilic surface: 125.822

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.