MMsINC Database Search


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MMsINC code: MMs02841523

Type: Neutral
Formula: C₂₀H₃₈N₂+2

SMILES:

[N+](CC)(CC)(C)c1ccc(cc1)CCCC[N+](CC)(CC)C

InChI:

InChI=1/C20H38N2/c1-7-21(5,8-2)18-12-11-13-19-14-16-20(17-15-19)22(6,9-3)10-4/h14-17H,7-13,18H2,1-6H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.525 kcal/mol

Physical Properties
Molecular Weight: 306.538 g/mol	logS: -3.01028	SlogP: 4.47257	Reactive groups: 0

Topological Properties
Globularity: 0.0635368	Sterimol/B1: 2.09563	Sterimol/B2: 2.52028	Sterimol/B3: 5.42357
Sterimol/B4: 5.78924	Sterimol/L: 18.3228

Surface and Volume Properties
Accessible surface: 617.934	Positive charged surface: 480.547	Negative charged surface: 137.387	Volume: 357.375
Hydrophobic surface: 480.857	Hydrophilic surface: 137.077

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.