MMsINC Database Search


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MMsINC code: MMs02862276

Type: Neutral
Formula: C₁₅H₂₂N₂+2

SMILES:

[N+](CCC[n+]1cc2c(cccc2)cc1)(C)(C)C

InChI:

InChI=1/C15H22N2/c1-17(2,3)12-6-10-16-11-9-14-7-4-5-8-15(14)13-16/h4-5,7-9,11,13H,6,10,12H2,1-3H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6969 kcal/mol

Physical Properties
Molecular Weight: 230.355 g/mol	logS: -1.84352	SlogP: 2.49	Reactive groups: 0

Topological Properties
Globularity: 0.0764927	Sterimol/B1: 2.63266	Sterimol/B2: 2.65164	Sterimol/B3: 4.53803
Sterimol/B4: 5.788	Sterimol/L: 15.3408

Surface and Volume Properties
Accessible surface: 488.944	Positive charged surface: 387.567	Negative charged surface: 90.3046	Volume: 256.875
Hydrophobic surface: 401.067	Hydrophilic surface: 87.877

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.