MMsINC Database Search


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MMsINC code: MMs03029798

Type: Neutral
Formula: C₁₅H₂₄N+

SMILES:

[N+]1(CCC(CC1)c1ccccc1)(C(C)C)C

InChI:

InChI=1/C15H24N/c1-13(2)16(3)11-9-15(10-12-16)14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3/q+1/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2982 kcal/mol

Physical Properties
Molecular Weight: 218.364 g/mol	logS: -2.26878	SlogP: 3.419	Reactive groups: 0

Topological Properties
Globularity: 0.15899	Sterimol/B1: 2.38359	Sterimol/B2: 2.78837	Sterimol/B3: 4.87415
Sterimol/B4: 5.08338	Sterimol/L: 12.6141

Surface and Volume Properties
Accessible surface: 443.521	Positive charged surface: 319.666	Negative charged surface: 123.855	Volume: 249.125
Hydrophobic surface: 380.434	Hydrophilic surface: 63.087

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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.