MMsINC Database Search


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MMsINC code: MMs01374038

Type: Ionized
Formula: C₂₁H₂₆F₃N₂O+

SMILES:

FC(F)(F)c1ccc(cc1)C[NH+](CC(=O)Nc1ccc(cc1)CCCC)C

InChI:

InChI=1/C21H25F3N2O/c1-3-4-5-16-8-12-19(13-9-16)25-20(27)15-26(2)14-17-6-10-18(11-7-17)21(22,23)24/h6-13H,3-5,14-15H2,1-2H3,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1919 kcal/mol

Physical Properties
Molecular Weight: 379.446 g/mol	logS: -6.3045	SlogP: 4.27927	Reactive groups: 0

Topological Properties
Globularity: 0.0346721	Sterimol/B1: 2.37215	Sterimol/B2: 3.28882	Sterimol/B3: 4.79611
Sterimol/B4: 6.11463	Sterimol/L: 22.6687

Surface and Volume Properties
Accessible surface: 701.024	Positive charged surface: 423.821	Negative charged surface: 277.203	Volume: 370.125
Hydrophobic surface: 510.047	Hydrophilic surface: 190.977

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

search links for this molecule:

Parent related molecule:

MMs01374037
ENAMINE-ZINC03327109