MMsINC Database Search


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MMsINC code: MMs00344786

Type: Ionized
Formula: C₁₃H₂₀FN₂+

SMILES:

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

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+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9716 kcal/mol

Physical Properties
Molecular Weight: 223.315 g/mol	logS: -1.97243	SlogP: 0.9898	Reactive groups: 0

Topological Properties
Globularity: 0.243431	Sterimol/B1: 2.44658	Sterimol/B2: 3.39128	Sterimol/B3: 5.15466
Sterimol/B4: 5.6801	Sterimol/L: 12.2459

Surface and Volume Properties
Accessible surface: 450.958	Positive charged surface: 329.573	Negative charged surface: 121.386	Volume: 235.125
Hydrophobic surface: 383.39	Hydrophilic surface: 67.568

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

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Parent related molecule:

MMs00344784
ASINEX-ZINC04503351