MMsINC Database Search


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MMsINC code: MMs01615579

Type: Ionized
Formula: C₁₉H₂₁F₂N₂O₂+

SMILES:

Fc1ccccc1C(=O)NCC([NH+]1CCOCC1)c1ccc(F)cc1

InChI:

InChI=1/C19H20F2N2O2/c20-15-7-5-14(6-8-15)18(23-9-11-25-12-10-23)13-22-19(24)16-3-1-2-4-17(16)21/h1-8,18H,9-13H2,(H,22,24)/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0307 kcal/mol

Physical Properties
Molecular Weight: 347.385 g/mol	logS: -4.05385	SlogP: 1.4465	Reactive groups: 0

Topological Properties
Globularity: 0.0920116	Sterimol/B1: 3.35327	Sterimol/B2: 3.76425	Sterimol/B3: 5.25187
Sterimol/B4: 6.20404	Sterimol/L: 15.5676

Surface and Volume Properties
Accessible surface: 574.205	Positive charged surface: 371.611	Negative charged surface: 202.594	Volume: 328
Hydrophobic surface: 509.214	Hydrophilic surface: 64.991

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

search links for this molecule:

Parent related molecule:

MMs01615578
ENAMINE-ZINC05447480