MMsINC Database Search


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MMsINC code: MMs01695230

Type: Ionized
Formula: C₁₉H₂₁F₂N₂O+

SMILES:

Fc1ccc(cc1)C([NH+]1CCN(CC1)C(=O)C)c1ccc(F)cc1

InChI:

InChI=1/C19H20F2N2O/c1-14(24)22-10-12-23(13-11-22)19(15-2-6-17(20)7-3-15)16-4-8-18(21)9-5-16/h2-9,19H,10-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3036 kcal/mol

Physical Properties
Molecular Weight: 331.386 g/mol	logS: -3.81258	SlogP: 1.8967	Reactive groups: 0

Topological Properties
Globularity: 0.154485	Sterimol/B1: 3.42616	Sterimol/B2: 4.2327	Sterimol/B3: 5.96464
Sterimol/B4: 6.22486	Sterimol/L: 14.028

Surface and Volume Properties
Accessible surface: 569.739	Positive charged surface: 343.885	Negative charged surface: 225.855	Volume: 318.375
Hydrophobic surface: 516.83	Hydrophilic surface: 52.909

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01695229
ENAMINE-ZINC06704433