MMsINC Database Search


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MMsINC code: MMs02881980

Type: Neutral
Formula: C₂₀H₂₈N₂

SMILES:

N#Cc1cc(CCCCCC)c(cc1CCCCCC)C#N

InChI:

InChI=1/C20H28N2/c1-3-5-7-9-11-17-13-20(16-22)18(14-19(17)15-21)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0585 kcal/mol

Physical Properties
Molecular Weight: 296.458 g/mol	logS: -8.18678	SlogP: 5.67551	Reactive groups: 0

Topological Properties
Globularity: 0.0547591	Sterimol/B1: 2.07508	Sterimol/B2: 5.23673	Sterimol/B3: 5.28765
Sterimol/B4: 6.40778	Sterimol/L: 20.1465

Surface and Volume Properties
Accessible surface: 651.156	Positive charged surface: 442.872	Negative charged surface: 208.283	Volume: 339.875
Hydrophobic surface: 479.299	Hydrophilic surface: 171.857

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.