MMsINC Database Search


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MMsINC code: MMs03191111

Type: Ionized
Formula: C₂₂H₃₆N₂+2

SMILES:

[NH+]12C(CCC1)C([NH+](CC2)Cc1ccc(cc1)CC)C1CCCCC1

InChI:

InChI=1/C22H34N2/c1-2-18-10-12-19(13-11-18)17-24-16-15-23-14-6-9-21(23)22(24)20-7-4-3-5-8-20/h10-13,20-22H,2-9,14-17H2,1H3/p+2/t21-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.991 kcal/mol

Physical Properties
Molecular Weight: 328.544 g/mol	logS: -4.97017	SlogP: 1.91007	Reactive groups: 0

Topological Properties
Globularity: 0.114126	Sterimol/B1: 3.50933	Sterimol/B2: 4.17641	Sterimol/B3: 5.50772
Sterimol/B4: 6.22493	Sterimol/L: 16.4562

Surface and Volume Properties
Accessible surface: 621.403	Positive charged surface: 498.468	Negative charged surface: 122.935	Volume: 372.625
Hydrophobic surface: 574.472	Hydrophilic surface: 46.931

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03191110
PUBCHEM-ZINC05032596