MMsINC Database Search


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MMsINC code: MMs02111682

Type: Ionized
Formula: C₁₉H₂₁F₄N₂O+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)CC(O)c1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C19H20F4N2O/c20-16-3-1-2-4-17(16)25-11-9-24(10-12-25)13-18(26)14-5-7-15(8-6-14)19(21,22)23/h1-8,18,26H,9-13H2/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.974 kcal/mol

Physical Properties
Molecular Weight: 369.382 g/mol	logS: -4.25152	SlogP: 2.69	Reactive groups: 0

Topological Properties
Globularity: 0.0443221	Sterimol/B1: 2.70751	Sterimol/B2: 3.10382	Sterimol/B3: 3.61604
Sterimol/B4: 4.54095	Sterimol/L: 19.6782

Surface and Volume Properties
Accessible surface: 608.324	Positive charged surface: 347.962	Negative charged surface: 260.363	Volume: 332.5
Hydrophobic surface: 447.074	Hydrophilic surface: 161.25

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:

MMs02111681
KEYORGANICS-ZINC03050938