MMsINC Database Search


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MMsINC code: MMs02122204

Type: Ionized
Formula: C₁₉H₂₃F₂N₂O+

SMILES:

Fc1ccc(cc1)C(O)(CN1CC[NH+](CC1)C)c1ccc(F)cc1

InChI:

InChI=1/C19H22F2N2O/c1-22-10-12-23(13-11-22)14-19(24,15-2-6-17(20)7-3-15)16-4-8-18(21)9-5-16/h2-9,24H,10-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.896 kcal/mol

Physical Properties
Molecular Weight: 333.402 g/mol	logS: -3.43399	SlogP: 1.3425	Reactive groups: 0

Topological Properties
Globularity: 0.142018	Sterimol/B1: 3.54709	Sterimol/B2: 4.45739	Sterimol/B3: 4.47157
Sterimol/B4: 6.93362	Sterimol/L: 15.7455

Surface and Volume Properties
Accessible surface: 570.373	Positive charged surface: 396.925	Negative charged surface: 173.448	Volume: 328.75
Hydrophobic surface: 500.763	Hydrophilic surface: 69.61

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02122203
KEYORGANICS-ZINC04090841