MMsINC Database Search


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MMsINC code: MMs02645311

Type: Ionized
Formula: C₁₂H₂₀FN₂+

SMILES:

Fc1cc(ccc1)C[NH+](CCN(C)C)C

InChI:

InChI=1/C12H19FN2/c1-14(2)7-8-15(3)10-11-5-4-6-12(13)9-11/h4-6,9H,7-8,10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4627 kcal/mol

Physical Properties
Molecular Weight: 211.304 g/mol	logS: -1.42481	SlogP: 0.6684	Reactive groups: 0

Topological Properties
Globularity: 0.0859892	Sterimol/B1: 2.51181	Sterimol/B2: 2.80016	Sterimol/B3: 3.98493
Sterimol/B4: 5.15623	Sterimol/L: 14.776

Surface and Volume Properties
Accessible surface: 464.99	Positive charged surface: 363.16	Negative charged surface: 101.829	Volume: 230.875
Hydrophobic surface: 428.087	Hydrophilic surface: 36.903

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02645310
PUBCHEM-ZINC00247572