MMsINC Database Search


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MMsINC code: MMs00001415

Type: Neutral
Formula: C₁₈H₁₉F₃N₂

SMILES:

FC(F)(F)c1ccc(cc1)C(N1CCNCC1)c1ccccc1

InChI:

InChI=1/C18H19F3N2/c19-18(20,21)16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)23-12-10-22-11-13-23/h1-9,17,22H,10-13H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.773 kcal/mol

Physical Properties
Molecular Weight: 320.358 g/mol	logS: -3.99656	SlogP: 4.107	Reactive groups: 0

Topological Properties
Globularity: 0.200119	Sterimol/B1: 2.43459	Sterimol/B2: 3.37935	Sterimol/B3: 4.5886
Sterimol/B4: 9.71518	Sterimol/L: 13.3227

Surface and Volume Properties
Accessible surface: 536.556	Positive charged surface: 308.524	Negative charged surface: 228.032	Volume: 297.75
Hydrophobic surface: 401.157	Hydrophilic surface: 135.399

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

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Ions/Tautomers related molecules

MMs00001416
ACDBLOCKS-ZINC03729423