MMsINC Database Search


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MMsINC code: MMs00700152

Type: Neutral
Formula: C₁₃H₁₉FN₂O

SMILES:

Fc1ccccc1CN1CCNCC1CCO

InChI:

InChI=1/C13H19FN2O/c14-13-4-2-1-3-11(13)10-16-7-6-15-9-12(16)5-8-17/h1-4,12,15,17H,5-10H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5253 kcal/mol

Physical Properties
Molecular Weight: 238.306 g/mol	logS: -1.46632	SlogP: 1.2483	Reactive groups: 0

Topological Properties
Globularity: 0.0972674	Sterimol/B1: 2.50737	Sterimol/B2: 2.78847	Sterimol/B3: 4.16804
Sterimol/B4: 6.97247	Sterimol/L: 13.2667

Surface and Volume Properties
Accessible surface: 454.547	Positive charged surface: 325.141	Negative charged surface: 129.406	Volume: 235.375
Hydrophobic surface: 365.649	Hydrophilic surface: 88.898

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

MMs00700153
CHEMBRIDGE-ZINC01926564