MMsINC Database Search


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MMsINC code: MMs02841611

Type: Neutral
Formula: C₁₈H₃₄N₂+2

SMILES:

[N+](C)(C)(C)c1ccc(cc1)CCCCCC[N+](C)(C)C

InChI:

InChI=1/C18H34N2/c1-19(2,3)16-10-8-7-9-11-17-12-14-18(15-13-17)20(4,5)6/h12-15H,7-11,16H2,1-6H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7948 kcal/mol

Physical Properties
Molecular Weight: 278.484 g/mol	logS: -2.73188	SlogP: 3.69237	Reactive groups: 0

Topological Properties
Globularity: 0.047349	Sterimol/B1: 2.42782	Sterimol/B2: 3.18995	Sterimol/B3: 4.39868
Sterimol/B4: 4.83236	Sterimol/L: 19.3362

Surface and Volume Properties
Accessible surface: 604.612	Positive charged surface: 536.915	Negative charged surface: 67.6979	Volume: 328.375
Hydrophobic surface: 497.193	Hydrophilic surface: 107.419

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.