MMsINC Database Search


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MMsINC code: MMs02751393

Type: Neutral
Formula: C₂₂H₂₂N₂

SMILES:

n1c(c2CCCCCCc2nc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H22N2/c1-2-10-16-20-19(15-9-1)21(17-11-5-3-6-12-17)24-22(23-20)18-13-7-4-8-14-18/h3-8,11-14H,1-2,9-10,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.31 kcal/mol

Physical Properties
Molecular Weight: 314.432 g/mol	logS: -7.48783	SlogP: 5.46954	Reactive groups: 0

Topological Properties
Globularity: 0.092527	Sterimol/B1: 2.38069	Sterimol/B2: 3.4082	Sterimol/B3: 3.84674
Sterimol/B4: 10.1159	Sterimol/L: 14.2979

Surface and Volume Properties
Accessible surface: 574.335	Positive charged surface: 352.239	Negative charged surface: 214.065	Volume: 328.25
Hydrophobic surface: 554.833	Hydrophilic surface: 19.502

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: 1

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Ions/Tautomers related molecules: no related molecules available.