MMsINC Database Search


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MMsINC code: MMs00809133

Type: Ionized
Formula: C₁₉H₂₁F₂N₂O+

SMILES:

Fc1cccc(F)c1C(=O)NC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C19H20F2N2O/c20-16-7-4-8-17(21)18(16)19(24)22-15-9-11-23(12-10-15)13-14-5-2-1-3-6-14/h1-8,15H,9-13H2,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3833 kcal/mol

Physical Properties
Molecular Weight: 331.386 g/mol	logS: -4.31475	SlogP: 2.2085	Reactive groups: 0

Topological Properties
Globularity: 0.0858055	Sterimol/B1: 2.57399	Sterimol/B2: 3.19205	Sterimol/B3: 4.85715
Sterimol/B4: 6.06936	Sterimol/L: 17.814

Surface and Volume Properties
Accessible surface: 582.816	Positive charged surface: 370.584	Negative charged surface: 212.231	Volume: 318.75
Hydrophobic surface: 531.283	Hydrophilic surface: 51.533

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

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Parent related molecule:

MMs00809132
CHEMBRIDGE-ZINC04893171