MMsINC Database Search


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MMsINC code: MMs02223995

Type: Neutral
Formula: C₁₂H₂₀N+

SMILES:

[N+](Cc1ccccc1)(CC)(CC)C

InChI:

InChI=1/C12H20N/c1-4-13(3,5-2)11-12-9-7-6-8-10-12/h6-10H,4-5,11H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9613 kcal/mol

Physical Properties
Molecular Weight: 178.299 g/mol	logS: -1.78037	SlogP: 2.9394	Reactive groups: 0

Topological Properties
Globularity: 0.140105	Sterimol/B1: 2.61257	Sterimol/B2: 3.36428	Sterimol/B3: 3.83181
Sterimol/B4: 4.99205	Sterimol/L: 12.2666

Surface and Volume Properties
Accessible surface: 390.428	Positive charged surface: 277.741	Negative charged surface: 112.687	Volume: 206.375
Hydrophobic surface: 320.111	Hydrophilic surface: 70.317

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.