MMsINC Database Search


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MMsINC code: MMs01658890

Type: Ionized
Formula: C₁₇H₁₉F₂N₂O+

SMILES:

Fc1cc(cc(F)c1)C(=O)NCC([NH+](C)C)c1ccccc1

InChI:

InChI=1/C17H18F2N2O/c1-21(2)16(12-6-4-3-5-7-12)11-20-17(22)13-8-14(18)10-15(19)9-13/h3-10,16H,11H2,1-2H3,(H,20,22)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5194 kcal/mol

Physical Properties
Molecular Weight: 305.348 g/mol	logS: -3.76237	SlogP: 1.6759	Reactive groups: 0

Topological Properties
Globularity: 0.11826	Sterimol/B1: 2.33412	Sterimol/B2: 2.86425	Sterimol/B3: 5.32305
Sterimol/B4: 5.73417	Sterimol/L: 16.6595

Surface and Volume Properties
Accessible surface: 532.091	Positive charged surface: 326.742	Negative charged surface: 205.35	Volume: 297.625
Hydrophobic surface: 454.423	Hydrophilic surface: 77.668

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01658889
ENAMINE-ZINC06145059