MMsINC Database Search


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MMsINC code: MMs03914857

Type: Neutral
Formula: C₁₁H₂₀N+

SMILES:

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

InChI:

InChI=1/C11H20N/c1-12(2,3)10-9-11-7-5-4-6-8-11/h4-5,8H,6-7,9-10H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2966 kcal/mol

Physical Properties
Molecular Weight: 166.288 g/mol	logS: -0.80078	SlogP: 2.3591	Reactive groups: 0

Topological Properties
Globularity: 0.11377	Sterimol/B1: 2.36247	Sterimol/B2: 2.38345	Sterimol/B3: 4.10111
Sterimol/B4: 4.78694	Sterimol/L: 12.4876

Surface and Volume Properties
Accessible surface: 403.315	Positive charged surface: 351.062	Negative charged surface: 52.2533	Volume: 197.625
Hydrophobic surface: 299.286	Hydrophilic surface: 104.029

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.