MMsINC Database Search


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MMsINC code: MMs00773562

Type: Neutral
Formula: C₁₆H₂₂N₂

SMILES:

n1(c(ccc1C)C)-c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C16H22N2/c1-5-17(6-2)15-9-11-16(12-10-15)18-13(3)7-8-14(18)4/h7-12H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4689 kcal/mol

Physical Properties
Molecular Weight: 242.366 g/mol	logS: -2.75458	SlogP: 3.94034	Reactive groups: 0

Topological Properties
Globularity: 0.173494	Sterimol/B1: 2.19505	Sterimol/B2: 4.49688	Sterimol/B3: 4.586
Sterimol/B4: 6.66847	Sterimol/L: 13.1794

Surface and Volume Properties
Accessible surface: 507.875	Positive charged surface: 339.235	Negative charged surface: 168.64	Volume: 274.25
Hydrophobic surface: 439.67	Hydrophilic surface: 68.205

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: no related molecules available.