MMsINC Database Search


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MMsINC code: MMs02154526

Type: Neutral
Formula: C₁₈H₁₇F₃N₂O₂

SMILES:

FC(F)(F)c1cc2ncn(c2cc1)CCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C18H17F3N2O2/c1-24-16-6-3-12(9-17(16)25-2)7-8-23-11-22-14-10-13(18(19,20)21)4-5-15(14)23/h3-6,9-11H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0208 kcal/mol

Physical Properties
Molecular Weight: 350.34 g/mol	logS: -4.68527	SlogP: 4.89287	Reactive groups: 0

Topological Properties
Globularity: 0.0211399	Sterimol/B1: 1.97745	Sterimol/B2: 2.5356	Sterimol/B3: 3.27961
Sterimol/B4: 7.57924	Sterimol/L: 17.4658

Surface and Volume Properties
Accessible surface: 592.471	Positive charged surface: 361.9	Negative charged surface: 230.571	Volume: 310
Hydrophobic surface: 445.147	Hydrophilic surface: 147.324

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.