MMsINC Database Search


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MMsINC code: MMs01718312

Type: Neutral
Formula: C₁₄H₁₇FN₂O₂

SMILES:

Fc1ccc(cc1)C(=O)N1CCCCC(NC)C1=O

InChI:

InChI=1/C14H17FN2O2/c1-16-12-4-2-3-9-17(14(12)19)13(18)10-5-7-11(15)8-6-10/h5-8,12,16H,2-4,9H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.594 kcal/mol

Physical Properties
Molecular Weight: 264.3 g/mol	logS: -2.6284	SlogP: 1.5664	Reactive groups: 0

Topological Properties
Globularity: 0.0670786	Sterimol/B1: 2.42934	Sterimol/B2: 2.58789	Sterimol/B3: 3.99985
Sterimol/B4: 6.46298	Sterimol/L: 14.1928

Surface and Volume Properties
Accessible surface: 459.486	Positive charged surface: 304.565	Negative charged surface: 154.921	Volume: 245.625
Hydrophobic surface: 386.888	Hydrophilic surface: 72.598

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