MMsINC Database Search


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MMsINC code: MMs01130587

Type: Ionized
Formula: C₁₆H₁₈F₂N₃O+

SMILES:

Fc1ccccc1NC(=O)N(CCC[NH3+])c1ccc(F)cc1

InChI:

InChI=1/C16H17F2N3O/c17-12-6-8-13(9-7-12)21(11-3-10-19)16(22)20-15-5-2-1-4-14(15)18/h1-2,4-9H,3,10-11,19H2,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.102 kcal/mol

Physical Properties
Molecular Weight: 306.336 g/mol	logS: -3.60476	SlogP: 2.6353	Reactive groups: 0

Topological Properties
Globularity: 0.0569502	Sterimol/B1: 3.03428	Sterimol/B2: 3.29238	Sterimol/B3: 4.07633
Sterimol/B4: 7.87074	Sterimol/L: 15.079

Surface and Volume Properties
Accessible surface: 550.692	Positive charged surface: 339.077	Negative charged surface: 211.614	Volume: 288.625
Hydrophobic surface: 442.45	Hydrophilic surface: 108.242

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01130586
COMGENEX-ZINC04198653