MMsINC Database Search


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MMsINC code: MMs01894790

Type: Neutral
Formula: C₃₀H₅₀N₂+2

SMILES:

[N+](CCCC)(CCCC)(CC#Cc1ccc(cc1)C#CC[N+](CCCC)(CCCC)C)C

InChI:

InChI=1/C30H50N2/c1-7-11-23-31(5,24-12-8-2)27-15-17-29-19-21-30(22-20-29)18-16-28-32(6,25-13-9-3)26-14-10-4/h19-22H,7-14,23-28H2,1-6H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6284 kcal/mol

Physical Properties
Molecular Weight: 438.744 g/mol	logS: -6.9003	SlogP: 6.48322	Reactive groups: 0

Topological Properties
Globularity: 0.0552626	Sterimol/B1: 2.41518	Sterimol/B2: 4.90992	Sterimol/B3: 4.99022
Sterimol/B4: 10.6162	Sterimol/L: 24.8955

Surface and Volume Properties
Accessible surface: 898.595	Positive charged surface: 676.183	Negative charged surface: 222.413	Volume: 521
Hydrophobic surface: 729.589	Hydrophilic surface: 169.006

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.