MMsINC Database Search


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MMsINC code: MMs00344781

Type: Neutral
Formula: C₁₃H₂₁FN₂+2

SMILES:

Fc1ccc(cc1)C([NH+]1CCCCC1)C[NH3+]

InChI:

InChI=1/C13H19FN2/c14-12-6-4-11(5-7-12)13(10-15)16-8-2-1-3-9-16/h4-7,13H,1-3,8-10,15H2/p+2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5961 kcal/mol

Physical Properties
Molecular Weight: 224.323 g/mol	logS: -1.94804	SlogP: 0.273	Reactive groups: 0

Topological Properties
Globularity: 0.256491	Sterimol/B1: 2.47209	Sterimol/B2: 3.43931	Sterimol/B3: 5.19849
Sterimol/B4: 5.74952	Sterimol/L: 12.2981

Surface and Volume Properties
Accessible surface: 442.859	Positive charged surface: 330.047	Negative charged surface: 112.811	Volume: 238.125
Hydrophobic surface: 368.335	Hydrophilic surface: 74.524

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

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Ions/Tautomers related molecules

MMs00344783
ASINEX-ZINC04503350