MMsINC Database Search


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MMsINC code: MMs01213938

Type: Neutral
Formula: C₁₆H₂₃FN₂O₂

SMILES:

Fc1ccc(cc1)C(=O)\N=C(/OC(C)C)\NCCCCC

InChI:

InChI=1/C16H23FN2O2/c1-4-5-6-11-18-16(21-12(2)3)19-15(20)13-7-9-14(17)10-8-13/h7-10,12H,4-6,11H2,1-3H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6207 kcal/mol

Physical Properties
Molecular Weight: 294.37 g/mol	logS: -4.59873	SlogP: 3.5267	Reactive groups: 0

Topological Properties
Globularity: 0.0726291	Sterimol/B1: 3.1684	Sterimol/B2: 4.07087	Sterimol/B3: 5.02331
Sterimol/B4: 7.28341	Sterimol/L: 16.4388

Surface and Volume Properties
Accessible surface: 597.502	Positive charged surface: 391.836	Negative charged surface: 205.665	Volume: 299.25
Hydrophobic surface: 483.003	Hydrophilic surface: 114.499

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.