MMsINC Database Search


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MMsINC code: MMs00754540

Type: Neutral
Formula: C₁₃H₁₉FN₂

SMILES:

Fc1ccc(cc1)CNC1CCN(CC1)C

InChI:

InChI=1/C13H19FN2/c1-16-8-6-13(7-9-16)15-10-11-2-4-12(14)5-3-11/h2-5,13,15H,6-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6289 kcal/mol

Physical Properties
Molecular Weight: 222.307 g/mol	logS: -1.87063	SlogP: 2.2759	Reactive groups: 0

Topological Properties
Globularity: 0.0512453	Sterimol/B1: 3.02185	Sterimol/B2: 3.35042	Sterimol/B3: 3.40154
Sterimol/B4: 3.99549	Sterimol/L: 15.3579

Surface and Volume Properties
Accessible surface: 461.913	Positive charged surface: 342.615	Negative charged surface: 119.298	Volume: 231.5
Hydrophobic surface: 441.829	Hydrophilic surface: 20.084

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00754541
CHEMBRIDGE-ZINC03684154