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MMsINC code: MMs01603137

Type: Neutral
Formula: C₁₄H₂₁N₂+

SMILES:

[NH+]=1CCCCCC=1NC(C)c1ccccc1

InChI:

InChI=1/C14H20N2/c1-12(13-8-4-2-5-9-13)16-14-10-6-3-7-11-15-14/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3,(H,15,16)/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2132 kcal/mol

Physical Properties
Molecular Weight: 217.336 g/mol	logS: -2.56467	SlogP: 1.4858	Reactive groups: 0

Topological Properties
Globularity: 0.140546	Sterimol/B1: 2.27964	Sterimol/B2: 2.75966	Sterimol/B3: 4.35086
Sterimol/B4: 5.7478	Sterimol/L: 14.0771

Surface and Volume Properties
Accessible surface: 465.136	Positive charged surface: 339.099	Negative charged surface: 126.038	Volume: 245.5
Hydrophobic surface: 416.824	Hydrophilic surface: 48.312

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs01603138
ENAMINE-ZINC05259375