MMsINC Database Search


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MMsINC code: MMs00041979

Type: Neutral
Formula: C₁₈H₂₃F₃N₂

SMILES:

FC(F)(F)c1ccc(cc1)CNCC1N2CC(C(C1)CC2)C=C

InChI:

InChI=1/C18H23F3N2/c1-2-14-12-23-8-7-15(14)9-17(23)11-22-10-13-3-5-16(6-4-13)18(19,20)21/h2-6,14-15,17,22H,1,7-12H2/t14-,15-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2035 kcal/mol

Physical Properties
Molecular Weight: 324.39 g/mol	logS: -3.42353	SlogP: 4.2693	Reactive groups: 0

Topological Properties
Globularity: 0.117125	Sterimol/B1: 2.35096	Sterimol/B2: 3.75248	Sterimol/B3: 4.06796
Sterimol/B4: 7.44342	Sterimol/L: 15.704

Surface and Volume Properties
Accessible surface: 565.312	Positive charged surface: 342.477	Negative charged surface: 222.836	Volume: 310.875
Hydrophobic surface: 399.73	Hydrophilic surface: 165.582

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs00041980
ANALYTICONDISCOVERY-ZINC08300758