MMsINC Database Search


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MMsINC code: MMs03154907

Type: Neutral
Formula: C₁₂H₁₈FN

SMILES:

Fc1ccccc1CN(CCCC)C

InChI:

InChI=1/C12H18FN/c1-3-4-9-14(2)10-11-7-5-6-8-12(11)13/h5-8H,3-4,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2269 kcal/mol

Physical Properties
Molecular Weight: 195.281 g/mol	logS: -2.59551	SlogP: 3.324	Reactive groups: 0

Topological Properties
Globularity: 0.0812419	Sterimol/B1: 2.42401	Sterimol/B2: 3.65907	Sterimol/B3: 4.1345
Sterimol/B4: 4.30404	Sterimol/L: 14.5427

Surface and Volume Properties
Accessible surface: 432.589	Positive charged surface: 307.379	Negative charged surface: 125.21	Volume: 214.875
Hydrophobic surface: 404.627	Hydrophilic surface: 27.962

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

MMs03154908
PUBCHEM-ZINC04680710