MMsINC Database Search


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MMsINC code: MMs02841598

Type: Neutral
Formula: C₂₀H₃₈N₂+2

SMILES:

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

InChI:

InChI=1/C20H38N2/c1-7-21(8-2,9-3)18-17-19-13-15-20(16-14-19)22(10-4,11-5)12-6/h13-16H,7-12,17-18H2,1-6H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.993 kcal/mol

Physical Properties
Molecular Weight: 306.538 g/mol	logS: -2.94771	SlogP: 4.47257	Reactive groups: 0

Topological Properties
Globularity: 0.103026	Sterimol/B1: 4.17337	Sterimol/B2: 4.38736	Sterimol/B3: 5.12454
Sterimol/B4: 5.14581	Sterimol/L: 16.1283

Surface and Volume Properties
Accessible surface: 582.539	Positive charged surface: 427.385	Negative charged surface: 155.154	Volume: 356.5
Hydrophobic surface: 435.835	Hydrophilic surface: 146.704

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.