MMsINC Database Search


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MMsINC code: MMs00068636

Type: Neutral
Formula: C₁₆H₂₂N₂

SMILES:

[nH]1cc(c2c1cccc2)CCNC1CCCCC1

InChI:

InChI=1/C16H22N2/c1-2-6-14(7-3-1)17-11-10-13-12-18-16-9-5-4-8-15(13)16/h4-5,8-9,12,14,17-18H,1-3,6-7,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2304 kcal/mol

Physical Properties
Molecular Weight: 242.366 g/mol	logS: -2.94789	SlogP: 3.63267	Reactive groups: 0

Topological Properties
Globularity: 0.0720304	Sterimol/B1: 2.56193	Sterimol/B2: 3.4747	Sterimol/B3: 3.76906
Sterimol/B4: 6.69069	Sterimol/L: 15.2964

Surface and Volume Properties
Accessible surface: 515.953	Positive charged surface: 362.634	Negative charged surface: 148.599	Volume: 264.875
Hydrophobic surface: 453.597	Hydrophilic surface: 62.356

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

MMs00068637
ASINEX-ZINC00068845