MMsINC Database Search


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MMsINC code: MMs02312281

Type: Neutral
Formula: C₁₃H₂₀N+

SMILES:

[N+]1(Cc2c(C1)cccc2)(CCCC)C

InChI:

InChI=1/C13H20N/c1-3-4-9-14(2)10-12-7-5-6-8-13(12)11-14/h5-8H,3-4,9-11H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1846 kcal/mol

Physical Properties
Molecular Weight: 190.31 g/mol	logS: -2.29255	SlogP: 3.4797	Reactive groups: 0

Topological Properties
Globularity: 0.0875542	Sterimol/B1: 3.13728	Sterimol/B2: 3.42841	Sterimol/B3: 3.65059
Sterimol/B4: 4.58808	Sterimol/L: 14.3711

Surface and Volume Properties
Accessible surface: 430.99	Positive charged surface: 324.232	Negative charged surface: 106.758	Volume: 219.125
Hydrophobic surface: 381.734	Hydrophilic surface: 49.256

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.