MMsINC Database Search


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MMsINC code: MMs02853521

Type: Neutral
Formula: C₁₄H₂₂N₂

SMILES:

N(N1CCCCCC1)C(C)c1ccccc1

InChI:

InChI=1/C14H22N2/c1-13(14-9-5-4-6-10-14)15-16-11-7-2-3-8-12-16/h4-6,9-10,13,15H,2-3,7-8,11-12H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3718 kcal/mol

Physical Properties
Molecular Weight: 218.344 g/mol	logS: -1.99981	SlogP: 3.2237	Reactive groups: 0

Topological Properties
Globularity: 0.108874	Sterimol/B1: 2.26726	Sterimol/B2: 2.65572	Sterimol/B3: 4.77027
Sterimol/B4: 5.4137	Sterimol/L: 13.5675

Surface and Volume Properties
Accessible surface: 442.865	Positive charged surface: 310.989	Negative charged surface: 131.876	Volume: 244
Hydrophobic surface: 410.421	Hydrophilic surface: 32.444

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.