MMsINC Database Search


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MMsINC code: MMs03028842

Type: Ionized
Formula: C₁₈H₂₁F₃N+

SMILES:

FC(F)(F)c1cc(ccc1)C[NH+](C(Cc1ccccc1)C)C

InChI:

InChI=1/C18H20F3N/c1-14(11-15-7-4-3-5-8-15)22(2)13-16-9-6-10-17(12-16)18(19,20)21/h3-10,12,14H,11,13H2,1-2H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0935 kcal/mol

Physical Properties
Molecular Weight: 308.367 g/mol	logS: -4.44507	SlogP: 3.92917	Reactive groups: 0

Topological Properties
Globularity: 0.0568687	Sterimol/B1: 2.56456	Sterimol/B2: 3.11452	Sterimol/B3: 4.28919
Sterimol/B4: 5.32527	Sterimol/L: 17.6783

Surface and Volume Properties
Accessible surface: 558.433	Positive charged surface: 299.205	Negative charged surface: 259.228	Volume: 304.375
Hydrophobic surface: 416.139	Hydrophilic surface: 142.294

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03028841
PUBCHEM-ZINC03634312