MMsINC Database Search


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MMsINC code: MMs00838691

Type: Neutral
Formula: C₁₃H₁₈F₂N₂

SMILES:

Fc1cc(F)ccc1CN1CCN(CC1)CC

InChI:

InChI=1/C13H18F2N2/c1-2-16-5-7-17(8-6-16)10-11-3-4-12(14)9-13(11)15/h3-4,9H,2,5-8,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4708 kcal/mol

Physical Properties
Molecular Weight: 240.297 g/mol	logS: -2.22023	SlogP: 2.3687	Reactive groups: 0

Topological Properties
Globularity: 0.118155	Sterimol/B1: 2.26363	Sterimol/B2: 3.54679	Sterimol/B3: 3.91319
Sterimol/B4: 5.95825	Sterimol/L: 13.8671

Surface and Volume Properties
Accessible surface: 456.759	Positive charged surface: 322.117	Negative charged surface: 134.642	Volume: 235.125
Hydrophobic surface: 426.852	Hydrophilic surface: 29.907

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

MMs00838692
CHEMDIV-ZINC00201915