MMsINC Database Search


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MMsINC code: MMs00106679

Type: Neutral
Formula: C₁₃H₂₁FN₂

SMILES:

Fc1cc(ccc1)CN(CCN(C)C)CC

InChI:

InChI=1/C13H21FN2/c1-4-16(9-8-15(2)3)11-12-6-5-7-13(14)10-12/h5-7,10H,4,8-9,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.355 kcal/mol

Physical Properties
Molecular Weight: 224.323 g/mol	logS: -1.77641	SlogP: 2.4756	Reactive groups: 0

Topological Properties
Globularity: 0.174858	Sterimol/B1: 2.40444	Sterimol/B2: 3.32862	Sterimol/B3: 3.8693
Sterimol/B4: 8.21466	Sterimol/L: 12.0582

Surface and Volume Properties
Accessible surface: 476.424	Positive charged surface: 354.215	Negative charged surface: 122.21	Volume: 242.125
Hydrophobic surface: 445.763	Hydrophilic surface: 30.661

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00106680
ASINEX-ZINC00278759