MMsINC Database Search


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MMsINC code: MMs02224258

Type: Tautomer
Formula: C₁₃H₂₀N₂

SMILES:

n1ccccc1CCN1CCCCCC1

InChI:

InChI=1/C13H20N2/c1-2-6-11-15(10-5-1)12-8-13-7-3-4-9-14-13/h3-4,7,9H,1-2,5-6,8,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3347 kcal/mol

Physical Properties
Molecular Weight: 204.317 g/mol	logS: -1.1685	SlogP: 2.50007	Reactive groups: 0

Topological Properties
Globularity: 0.0601053	Sterimol/B1: 2.82355	Sterimol/B2: 3.05793	Sterimol/B3: 3.49094
Sterimol/B4: 4.74209	Sterimol/L: 14.3924

Surface and Volume Properties
Accessible surface: 449.077	Positive charged surface: 347.429	Negative charged surface: 101.648	Volume: 228.125
Hydrophobic surface: 442.215	Hydrophilic surface: 6.862

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:

Parent related molecule:

MMs02224257
NCID-ZINC01562268