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MMsINC code: MMs02827833

Type: Ionized
Formula: C₁₄H₂₁N₂+

SMILES:

[NH+](CCCCc1c2c([nH]c1)cccc2)(C)C

InChI:

InChI=1/C14H20N2/c1-16(2)10-6-5-7-12-11-15-14-9-4-3-8-13(12)14/h3-4,8-9,11,15H,5-7,10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1854 kcal/mol

Physical Properties
Molecular Weight: 217.336 g/mol	logS: -1.98685	SlogP: 1.63507	Reactive groups: 0

Topological Properties
Globularity: 0.0520651	Sterimol/B1: 2.40142	Sterimol/B2: 3.34822	Sterimol/B3: 4.13614
Sterimol/B4: 5.94817	Sterimol/L: 15.0749

Surface and Volume Properties
Accessible surface: 495.991	Positive charged surface: 379.753	Negative charged surface: 110.594	Volume: 247.375
Hydrophobic surface: 391.24	Hydrophilic surface: 104.751

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02827832
PUBCHEM-ZINC01854944