MMsINC Database Search


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MMsINC code: MMs02304804

Type: Neutral
Formula: C₂₂H₂₂N₂+2

SMILES:

[n+]1(cc2c(cccc2)cc1)CCCC[n+]1cc2c(cccc2)cc1

InChI:

InChI=1/C22H22N2/c1-3-9-21-17-23(15-11-19(21)7-1)13-5-6-14-24-16-12-20-8-2-4-10-22(20)18-24/h1-4,7-12,15-18H,5-6,13-14H2/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9451 kcal/mol

Physical Properties
Molecular Weight: 314.432 g/mol	logS: -4.56148	SlogP: 4.5812	Reactive groups: 0

Topological Properties
Globularity: 0.0194475	Sterimol/B1: 2.76621	Sterimol/B2: 3.63619	Sterimol/B3: 4.23567
Sterimol/B4: 4.53723	Sterimol/L: 20.5541

Surface and Volume Properties
Accessible surface: 620.451	Positive charged surface: 407.317	Negative charged surface: 190.992	Volume: 333.875
Hydrophobic surface: 557.69	Hydrophilic surface: 62.761

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.