MMsINC Database Search


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MMsINC code: MMs01648738

Type: Neutral
Formula: C₂₀H₂₃F₂N₂O₃+

SMILES:

Fc1ccccc1OCC(=O)NCC([NH+]1CCOCC1)c1ccc(F)cc1

InChI:

InChI=1/C20H22F2N2O3/c21-16-7-5-15(6-8-16)18(24-9-11-26-12-10-24)13-23-20(25)14-27-19-4-2-1-3-17(19)22/h1-8,18H,9-14H2,(H,23,25)/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.864 kcal/mol

Physical Properties
Molecular Weight: 377.411 g/mol	logS: -4.13067	SlogP: 1.2117	Reactive groups: 0

Topological Properties
Globularity: 0.0730231	Sterimol/B1: 2.38244	Sterimol/B2: 3.22317	Sterimol/B3: 4.18999
Sterimol/B4: 6.85993	Sterimol/L: 19.2579

Surface and Volume Properties
Accessible surface: 643.695	Positive charged surface: 409.94	Negative charged surface: 233.755	Volume: 354.75
Hydrophobic surface: 572.473	Hydrophilic surface: 71.222

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules

MMs01648739
ENAMINE-ZINC05958928