MMsINC Database Search


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MMsINC code: MMs02802472

Type: Neutral
Formula: C₁₈H₂₁F₃N₂O₂

SMILES:

FC(F)(F)c1ccc(cc1)CNC(=O)C1(N2CCC2=O)CCCCC1

InChI:

InChI=1/C18H21F3N2O2/c19-18(20,21)14-6-4-13(5-7-14)12-22-16(25)17(9-2-1-3-10-17)23-11-8-15(23)24/h4-7H,1-3,8-12H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8121 kcal/mol

Physical Properties
Molecular Weight: 354.372 g/mol	logS: -4.15604	SlogP: 3.8347	Reactive groups: 0

Topological Properties
Globularity: 0.124087	Sterimol/B1: 2.83781	Sterimol/B2: 3.46769	Sterimol/B3: 4.91535
Sterimol/B4: 6.62561	Sterimol/L: 16.1297

Surface and Volume Properties
Accessible surface: 567.827	Positive charged surface: 266.641	Negative charged surface: 241.175	Volume: 316.375
Hydrophobic surface: 393.473	Hydrophilic surface: 174.354

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.