MMsINC Database Search


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MMsINC code: MMs00547240

Type: Neutral
Formula: C₁₃H₁₉FN+

SMILES:

Fc1ccccc1CCC1CC[NH2+]CC1

InChI:

InChI=1/C13H18FN/c14-13-4-2-1-3-12(13)6-5-11-7-9-15-10-8-11/h1-4,11,15H,5-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2402 kcal/mol

Physical Properties
Molecular Weight: 208.3 g/mol	logS: -2.60137	SlogP: 1.73167	Reactive groups: 0

Topological Properties
Globularity: 0.0842804	Sterimol/B1: 2.58325	Sterimol/B2: 2.90092	Sterimol/B3: 3.69784
Sterimol/B4: 4.65868	Sterimol/L: 14.1519

Surface and Volume Properties
Accessible surface: 443.87	Positive charged surface: 328.491	Negative charged surface: 115.379	Volume: 222.5
Hydrophobic surface: 387.872	Hydrophilic surface: 55.998

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

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Ions/Tautomers related molecules

MMs00547241
CHEMBLOCK-ZINC04312793