MMsINC Database Search


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MMsINC code: MMs02639524

Type: Ionized
Formula: C₁₂H₁₈FN₂+

SMILES:

Fc1ccccc1C[NH+]1CCN(CC1)C

InChI:

InChI=1/C12H17FN2/c1-14-6-8-15(9-7-14)10-11-4-2-3-5-12(11)13/h2-5H,6-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7492 kcal/mol

Physical Properties
Molecular Weight: 209.288 g/mol	logS: -1.57365	SlogP: 0.4224	Reactive groups: 0

Topological Properties
Globularity: 0.124919	Sterimol/B1: 2.43752	Sterimol/B2: 3.09805	Sterimol/B3: 3.75983
Sterimol/B4: 4.67452	Sterimol/L: 13.5231

Surface and Volume Properties
Accessible surface: 431.699	Positive charged surface: 334.21	Negative charged surface: 97.4884	Volume: 219.875
Hydrophobic surface: 412.704	Hydrophilic surface: 18.995

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:

MMs02639523
PUBCHEM-ZINC00207460