MMsINC Database Search


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MMsINC code: MMs00108597

Type: Ionized
Formula: C₁₉H₂₂FN₂O+

SMILES:

Fc1cc(ccc1)C[NH+]1CCN(CC1)C(=O)Cc1ccccc1

InChI:

InChI=1/C19H21FN2O/c20-18-8-4-7-17(13-18)15-21-9-11-22(12-10-21)19(23)14-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2955 kcal/mol

Physical Properties
Molecular Weight: 313.396 g/mol	logS: -3.57171	SlogP: 1.56187	Reactive groups: 0

Topological Properties
Globularity: 0.0711154	Sterimol/B1: 3.473	Sterimol/B2: 4.0608	Sterimol/B3: 4.19674
Sterimol/B4: 5.19254	Sterimol/L: 18.1078

Surface and Volume Properties
Accessible surface: 589.442	Positive charged surface: 382.672	Negative charged surface: 206.769	Volume: 318.75
Hydrophobic surface: 539.311	Hydrophilic surface: 50.131

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:

MMs00108596
ASINEX-ZINC00285189