MMsINC Database Search


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MMsINC code: MMs02931184

Type: Ionized
Formula: C₁₄H₂₂FN₂O+

SMILES:

Fc1cc(ccc1)C(=O)NCCC[NH+](CC)CC

InChI:

InChI=1/C14H21FN2O/c1-3-17(4-2)10-6-9-16-14(18)12-7-5-8-13(15)11-12/h5,7-8,11H,3-4,6,9-10H2,1-2H3,(H,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9963 kcal/mol

Physical Properties
Molecular Weight: 253.341 g/mol	logS: -2.55568	SlogP: 0.8703	Reactive groups: 0

Topological Properties
Globularity: 0.0841187	Sterimol/B1: 2.27195	Sterimol/B2: 3.20844	Sterimol/B3: 4.51715
Sterimol/B4: 6.64809	Sterimol/L: 15.8599

Surface and Volume Properties
Accessible surface: 531.231	Positive charged surface: 359.382	Negative charged surface: 171.849	Volume: 268.375
Hydrophobic surface: 427.952	Hydrophilic surface: 103.279

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:

MMs02931183
PUBCHEM-ZINC02805246