MMsINC Database Search


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MMsINC code: MMs02643754

Type: Neutral
Formula: C₁₆H₁₇F₂N₃

SMILES:

Fc1cc(F)ccc1CN1CCN(CC1)c1ncccc1

InChI:

InChI=1/C16H17F2N3/c17-14-5-4-13(15(18)11-14)12-20-7-9-21(10-8-20)16-3-1-2-6-19-16/h1-6,11H,7-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.109 kcal/mol

Physical Properties
Molecular Weight: 289.329 g/mol	logS: -2.77	SlogP: 2.9484	Reactive groups: 0

Topological Properties
Globularity: 0.102271	Sterimol/B1: 2.41907	Sterimol/B2: 3.4385	Sterimol/B3: 4.27635
Sterimol/B4: 5.96663	Sterimol/L: 15.6607

Surface and Volume Properties
Accessible surface: 510.525	Positive charged surface: 341.869	Negative charged surface: 168.656	Volume: 271.875
Hydrophobic surface: 482.269	Hydrophilic surface: 28.256

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02643755
PUBCHEM-ZINC00237897