MMsINC Database Search


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MMsINC code: MMs00482829

Type: Ionized
Formula: C₁₉H₁₉F₂N₂O+

SMILES:

Fc1ccc(cc1)C(OCCCc1[nH+]c[nH]c1)c1ccc(F)cc1

InChI:

InChI=1/C19H18F2N2O/c20-16-7-3-14(4-8-16)19(15-5-9-17(21)10-6-15)24-11-1-2-18-12-22-13-23-18/h3-10,12-13,19H,1-2,11H2,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8957 kcal/mol

Physical Properties
Molecular Weight: 329.37 g/mol	logS: -4.62283	SlogP: 3.94127	Reactive groups: 0

Topological Properties
Globularity: 0.11377	Sterimol/B1: 2.63527	Sterimol/B2: 4.08699	Sterimol/B3: 5.06213
Sterimol/B4: 7.95658	Sterimol/L: 15.7998

Surface and Volume Properties
Accessible surface: 606.447	Positive charged surface: 414.257	Negative charged surface: 192.19	Volume: 320.75
Hydrophobic surface: 495.96	Hydrophilic surface: 110.487

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

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Parent related molecule:

MMs00482828
BACHEM-ZINC02244332