MMsINC Database Search


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MMsINC code: MMs02841524

Type: Neutral
Formula: C₁₈H₃₄N₂+2

SMILES:

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

InChI:

InChI=1/C18H34N2/c1-7-19(5,8-2)16-15-17-11-13-18(14-12-17)20(6,9-3)10-4/h11-14H,7-10,15-16H2,1-6H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.264 kcal/mol

Physical Properties
Molecular Weight: 278.484 g/mol	logS: -2.29329	SlogP: 3.69237	Reactive groups: 0

Topological Properties
Globularity: 0.0876866	Sterimol/B1: 2.69491	Sterimol/B2: 3.85324	Sterimol/B3: 3.96979
Sterimol/B4: 5.13105	Sterimol/L: 15.8355

Surface and Volume Properties
Accessible surface: 552.127	Positive charged surface: 421.977	Negative charged surface: 130.15	Volume: 325.25
Hydrophobic surface: 418.497	Hydrophilic surface: 133.63

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.