MMsINC Database Search


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MMsINC code: MMs00355027

Type: Neutral
Formula: C₁₅H₂₆N+

SMILES:

[N+]1(C)(C)C(CC=CC1CC(C)=C)CC(C)=C

InChI:

InChI=1/C15H26N/c1-12(2)10-14-8-7-9-15(11-13(3)4)16(14,5)6/h7-8,14-15H,1,3,9-11H2,2,4-6H3/q+1/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6935 kcal/mol

Physical Properties
Molecular Weight: 220.38 g/mol	logS: -1.93863	SlogP: 3.6923	Reactive groups: 0

Topological Properties
Globularity: 0.261321	Sterimol/B1: 2.94146	Sterimol/B2: 3.39103	Sterimol/B3: 5.36463
Sterimol/B4: 5.56025	Sterimol/L: 12.8776

Surface and Volume Properties
Accessible surface: 461.959	Positive charged surface: 331.669	Negative charged surface: 130.289	Volume: 258.5
Hydrophobic surface: 357.379	Hydrophilic surface: 104.58

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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.