MMsINC Database Search


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MMsINC code: MMs02994730

Type: Neutral
Formula: C₁₄H₂₂N+

SMILES:

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

InChI:

InChI=1/C14H22N/c1-4-12-15(5-2,6-3)13-14-10-8-7-9-11-14/h4,7-11H,1,5-6,12-13H2,2-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5079 kcal/mol

Physical Properties
Molecular Weight: 204.337 g/mol	logS: -2.2766	SlogP: 3.4956	Reactive groups: 0

Topological Properties
Globularity: 0.129963	Sterimol/B1: 2.38548	Sterimol/B2: 3.14377	Sterimol/B3: 3.16224
Sterimol/B4: 7.22857	Sterimol/L: 12.9531

Surface and Volume Properties
Accessible surface: 423.341	Positive charged surface: 275.309	Negative charged surface: 148.032	Volume: 236.375
Hydrophobic surface: 326.145	Hydrophilic surface: 97.196

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.