MMsINC Database Search


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MMsINC code: MMs02877573

Type: Neutral
Formula: C₁₉H₂₈N₂+2

SMILES:

[n+]1(cc(C)c(cc1)C)CCCCC[n+]1cc(C)c(cc1)C

InChI:

InChI=1/C19H28N2/c1-16-8-12-20(14-18(16)3)10-6-5-7-11-21-13-9-17(2)19(4)15-21/h8-9,12-15H,5-7,10-11H2,1-4H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5667 kcal/mol

Physical Properties
Molecular Weight: 284.447 g/mol	logS: -2.27627	SlogP: 3.89858	Reactive groups: 0

Topological Properties
Globularity: 0.0707516	Sterimol/B1: 2.12127	Sterimol/B2: 3.52385	Sterimol/B3: 4.91735
Sterimol/B4: 5.41903	Sterimol/L: 18.985

Surface and Volume Properties
Accessible surface: 617.243	Positive charged surface: 462.707	Negative charged surface: 154.536	Volume: 324.25
Hydrophobic surface: 553.432	Hydrophilic surface: 63.811

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.