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MMsINC code: MMs01306258

Type: Neutral
Formula: C₁₄H₂₁N₂+

SMILES:

[NH+]=1CCCCCC=1Nc1cc(C)c(cc1)C

InChI:

InChI=1/C14H20N2/c1-11-7-8-13(10-12(11)2)16-14-6-4-3-5-9-15-14/h7-8,10H,3-6,9H2,1-2H3,(H,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0042 kcal/mol

Physical Properties
Molecular Weight: 217.336 g/mol	logS: -3.24126	SlogP: 1.76844	Reactive groups: 0

Topological Properties
Globularity: 0.0650912	Sterimol/B1: 2.97247	Sterimol/B2: 3.31738	Sterimol/B3: 3.46636
Sterimol/B4: 5.37238	Sterimol/L: 13.7826

Surface and Volume Properties
Accessible surface: 469.595	Positive charged surface: 347.154	Negative charged surface: 122.441	Volume: 241.75
Hydrophobic surface: 428.786	Hydrophilic surface: 40.809

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

MMs01306259
ENAMINE-ZINC03206795