MMsINC Database Search


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MMsINC code: MMs02840699

Type: Neutral
Formula: C₁₆H₂₄N₂+2

SMILES:

[N+](CCC[n+]1cc2c(cc1C)cccc2)(C)(C)C

InChI:

InChI=1/C16H24N2/c1-14-12-15-8-5-6-9-16(15)13-17(14)10-7-11-18(2,3)4/h5-6,8-9,12-13H,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)=98.5748 kcal/mol

Physical Properties
Molecular Weight: 244.382 g/mol	logS: -2.15691	SlogP: 2.79842	Reactive groups: 0

Topological Properties
Globularity: 0.0803411	Sterimol/B1: 2.42131	Sterimol/B2: 3.107	Sterimol/B3: 3.8711
Sterimol/B4: 6.84386	Sterimol/L: 15.4047

Surface and Volume Properties
Accessible surface: 499.698	Positive charged surface: 385.043	Negative charged surface: 104.448	Volume: 273.125
Hydrophobic surface: 422.782	Hydrophilic surface: 76.916

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.