MMsINC Database Search


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MMsINC code: MMs02841522

Type: Neutral
Formula: C₁₉H₃₆N₂+2

SMILES:

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

InChI:

InChI=1/C19H36N2/c1-7-20(5,8-2)17-11-12-18-13-15-19(16-14-18)21(6,9-3)10-4/h13-16H,7-12,17H2,1-6H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.631 kcal/mol

Physical Properties
Molecular Weight: 292.511 g/mol	logS: -2.49506	SlogP: 4.08247	Reactive groups: 0

Topological Properties
Globularity: 0.0828443	Sterimol/B1: 2.8668	Sterimol/B2: 4.04335	Sterimol/B3: 4.52033
Sterimol/B4: 4.90604	Sterimol/L: 17.5664

Surface and Volume Properties
Accessible surface: 583.727	Positive charged surface: 453.264	Negative charged surface: 130.463	Volume: 342.25
Hydrophobic surface: 446.991	Hydrophilic surface: 136.736

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.