MMsINC Database Search


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MMsINC code: MMs02333250

Type: Neutral
Formula: C₂₂H₃₄N₂+2

SMILES:

[N+](Cc1ccccc1)(CCCC[N+](Cc1ccccc1)(C)C)(C)C

InChI:

InChI=1/C22H34N2/c1-23(2,19-21-13-7-5-8-14-21)17-11-12-18-24(3,4)20-22-15-9-6-10-16-22/h5-10,13-16H,11-12,17-20H2,1-4H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.118 kcal/mol

Physical Properties
Molecular Weight: 326.528 g/mol	logS: -3.0649	SlogP: 4.8526	Reactive groups: 0

Topological Properties
Globularity: 0.0358774	Sterimol/B1: 2.41793	Sterimol/B2: 2.75689	Sterimol/B3: 4.00222
Sterimol/B4: 4.81771	Sterimol/L: 20.9598

Surface and Volume Properties
Accessible surface: 635.013	Positive charged surface: 480.16	Negative charged surface: 154.853	Volume: 368.75
Hydrophobic surface: 557.711	Hydrophilic surface: 77.302

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.