MMsINC Database Search


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MMsINC code: MMs02461145

Type: Neutral
Formula: C₁₃H₂₀N+

SMILES:

[N+]1(c2c(CC1C)cccc2)(CC)CC

InChI:

InChI=1/C13H20N/c1-4-14(5-2)11(3)10-12-8-6-7-9-13(12)14/h6-9,11H,4-5,10H2,1-3H3/q+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7066 kcal/mol

Physical Properties
Molecular Weight: 190.31 g/mol	logS: -2.34741	SlogP: 2.97827	Reactive groups: 0

Topological Properties
Globularity: 0.459388	Sterimol/B1: 2.25066	Sterimol/B2: 3.48628	Sterimol/B3: 5.1582
Sterimol/B4: 6.45822	Sterimol/L: 10.683

Surface and Volume Properties
Accessible surface: 389.927	Positive charged surface: 268.796	Negative charged surface: 121.131	Volume: 213.25
Hydrophobic surface: 323.029	Hydrophilic surface: 66.898

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.