MMsINC Database Search


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MMsINC code: MMs00344523

Type: Neutral
Formula: C₁₂H₁₇FN₂

SMILES:

Fc1cc(ccc1)CN1CCC(N)CC1

InChI:

InChI=1/C12H17FN2/c13-11-3-1-2-10(8-11)9-15-6-4-12(14)5-7-15/h1-3,8,12H,4-7,9,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.364 kcal/mol

Physical Properties
Molecular Weight: 208.28 g/mol	logS: -1.79505	SlogP: 2.0152	Reactive groups: 0

Topological Properties
Globularity: 0.14109	Sterimol/B1: 2.56566	Sterimol/B2: 2.89845	Sterimol/B3: 4.29764
Sterimol/B4: 5.27715	Sterimol/L: 12.7956

Surface and Volume Properties
Accessible surface: 425.463	Positive charged surface: 297.46	Negative charged surface: 128.003	Volume: 213.5
Hydrophobic surface: 359.78	Hydrophilic surface: 65.683

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

MMs00344524
ASINEX-ZINC04502809