MMsINC Database Search


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MMsINC code: MMs03058491

Type: Ionized
Formula: C₁₂H₁₈FN₂+

SMILES:

Fc1ccc(cc1)C([NH+]1CCNCC1)C

InChI:

InChI=1/C12H17FN2/c1-10(15-8-6-14-7-9-15)11-2-4-12(13)5-3-11/h2-5,10,14H,6-9H2,1H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9426 kcal/mol

Physical Properties
Molecular Weight: 209.288 g/mol	logS: -1.76991	SlogP: 0.4703	Reactive groups: 0

Topological Properties
Globularity: 0.169466	Sterimol/B1: 2.07952	Sterimol/B2: 3.80743	Sterimol/B3: 3.86334
Sterimol/B4: 6.88979	Sterimol/L: 12.5907

Surface and Volume Properties
Accessible surface: 424.213	Positive charged surface: 308.361	Negative charged surface: 115.852	Volume: 218.625
Hydrophobic surface: 362.736	Hydrophilic surface: 61.477

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03058490
PUBCHEM-ZINC03726426