MMsINC Database Search


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MMsINC code: MMs02853520

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2096 kcal/mol

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

Topological Properties
Globularity: 0.130135	Sterimol/B1: 2.20245	Sterimol/B2: 2.38396	Sterimol/B3: 4.86737
Sterimol/B4: 6.01025	Sterimol/L: 14.1681

Surface and Volume Properties
Accessible surface: 467.873	Positive charged surface: 331.522	Negative charged surface: 136.351	Volume: 246.375
Hydrophobic surface: 441.637	Hydrophilic surface: 26.236

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.