MMsINC Database Search


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MMsINC code: MMs00344784

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5952 kcal/mol

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

Topological Properties
Globularity: 0.25648	Sterimol/B1: 2.85691	Sterimol/B2: 4.04625	Sterimol/B3: 4.81397
Sterimol/B4: 5.14301	Sterimol/L: 12.2988

Surface and Volume Properties
Accessible surface: 447.128	Positive charged surface: 334.51	Negative charged surface: 112.618	Volume: 238
Hydrophobic surface: 370.278	Hydrophilic surface: 76.85

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

MMs00344786
ASINEX-ZINC04503351