MMsINC Database Search


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MMsINC code: MMs00538638

Type: Neutral
Formula: C₁₆H₁₈F₃N₃O₃

SMILES:

FC(F)(F)C1(NC(=O)N(Cc2ccccc2)C1=O)NC(=O)CCCC

InChI:

InChI=1/C16H18F3N3O3/c1-2-3-9-12(23)20-15(16(17,18)19)13(24)22(14(25)21-15)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,20,23)(H,21,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9568 kcal/mol

Physical Properties
Molecular Weight: 357.332 g/mol	logS: -4.35348	SlogP: 2.9897	Reactive groups: 1

Topological Properties
Globularity: 0.101257	Sterimol/B1: 3.24612	Sterimol/B2: 3.78861	Sterimol/B3: 4.16975
Sterimol/B4: 7.47158	Sterimol/L: 14.6954

Surface and Volume Properties
Accessible surface: 578.309	Positive charged surface: 330.705	Negative charged surface: 247.605	Volume: 305.75
Hydrophobic surface: 363.546	Hydrophilic surface: 214.763

Pharmacophoric Properties
Hydrogen bond donors: 2	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.