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MMsINC code: MMs02550814

Type: Neutral
Formula: C₂₂H₂₅F₃N₂O₂

SMILES:

FC(F)(F)c1ccc(cc1)C(N(C(OCc1ccccc1)=O)C)CN1CCCC1

InChI:

InChI=1/C22H25F3N2O2/c1-26(21(28)29-16-17-7-3-2-4-8-17)20(15-27-13-5-6-14-27)18-9-11-19(12-10-18)22(23,24)25/h2-4,7-12,20H,5-6,13-16H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0624 kcal/mol

Physical Properties
Molecular Weight: 406.448 g/mol	logS: -4.77656	SlogP: 5.7843	Reactive groups: 0

Topological Properties
Globularity: 0.0840633	Sterimol/B1: 2.17549	Sterimol/B2: 5.19884	Sterimol/B3: 6.43399
Sterimol/B4: 7.63479	Sterimol/L: 16.812

Surface and Volume Properties
Accessible surface: 682.449	Positive charged surface: 398.12	Negative charged surface: 284.329	Volume: 379.25
Hydrophobic surface: 555.418	Hydrophilic surface: 127.031

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02550815
OAKWOOD-ZINC04290029