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MMsINC code: MMs03264065

Type: Ionized
Formula: C₁₂H₁₇N₂+

SMILES:

[NH+]1(CCCC1c1cccnc1)CC=C

InChI:

InChI=1/C12H16N2/c1-2-8-14-9-4-6-12(14)11-5-3-7-13-10-11/h2-3,5,7,10,12H,1,4,6,8-9H2/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4666 kcal/mol

Physical Properties
Molecular Weight: 189.282 g/mol	logS: -1.02241	SlogP: 1.0829	Reactive groups: 0

Topological Properties
Globularity: 0.15665	Sterimol/B1: 2.097	Sterimol/B2: 2.87337	Sterimol/B3: 3.60921
Sterimol/B4: 6.63109	Sterimol/L: 12.4287

Surface and Volume Properties
Accessible surface: 417.314	Positive charged surface: 303.688	Negative charged surface: 113.626	Volume: 212.5
Hydrophobic surface: 338.044	Hydrophilic surface: 79.27

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03264064
PUBCHEM-ZINC05420927