MMsINC Database Search


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MMsINC code: MMs03033549

Type: Neutral
Formula: C₁₇H₁₇F₃N₂O₂

SMILES:

FC(F)(F)c1cc(Nc2ccccc2C(=O)NCCCO)ccc1

InChI:

InChI=1/C17H17F3N2O2/c18-17(19,20)12-5-3-6-13(11-12)22-15-8-2-1-7-14(15)16(24)21-9-4-10-23/h1-3,5-8,11,22-23H,4,9-10H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2398 kcal/mol

Physical Properties
Molecular Weight: 338.329 g/mol	logS: -4.20711	SlogP: 3.8727	Reactive groups: 0

Topological Properties
Globularity: 0.106149	Sterimol/B1: 2.55413	Sterimol/B2: 3.75103	Sterimol/B3: 4.14682
Sterimol/B4: 9.99858	Sterimol/L: 14.8106

Surface and Volume Properties
Accessible surface: 574.483	Positive charged surface: 322.881	Negative charged surface: 251.602	Volume: 298.5
Hydrophobic surface: 375.394	Hydrophilic surface: 199.089

Pharmacophoric Properties
Hydrogen bond donors: 3	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.