MMsINC Database Search


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MMsINC code: MMs02368555

Type: Neutral
Formula: C₁₃H₂₀N+

SMILES:

[N+]1(CCCCC1c1ccccc1)(C)C

InChI:

InChI=1/C13H20N/c1-14(2)11-7-6-10-13(14)12-8-4-3-5-9-12/h3-5,8-9,13H,6-7,10-11H2,1-2H3/q+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9037 kcal/mol

Physical Properties
Molecular Weight: 190.31 g/mol	logS: -1.8801	SlogP: 3.0835	Reactive groups: 0

Topological Properties
Globularity: 0.25489	Sterimol/B1: 2.14878	Sterimol/B2: 3.5704	Sterimol/B3: 3.86124
Sterimol/B4: 5.94971	Sterimol/L: 12.0281

Surface and Volume Properties
Accessible surface: 393.789	Positive charged surface: 304.281	Negative charged surface: 89.5079	Volume: 212.75
Hydrophobic surface: 358.608	Hydrophilic surface: 35.181

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

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.