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MMsINC code: MMs01298140

Type: Neutral
Formula: C₁₄H₁₇N₂+

SMILES:

[NH+]1(CCCC1)Cc1c2ncccc2ccc1

InChI:

InChI=1/C14H16N2/c1-2-10-16(9-1)11-13-6-3-5-12-7-4-8-15-14(12)13/h3-8H,1-2,9-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5791 kcal/mol

Physical Properties
Molecular Weight: 213.304 g/mol	logS: -2.37286	SlogP: 1.6799	Reactive groups: 0

Topological Properties
Globularity: 0.118168	Sterimol/B1: 2.517	Sterimol/B2: 3.41894	Sterimol/B3: 3.67944
Sterimol/B4: 7.28918	Sterimol/L: 12.185

Surface and Volume Properties
Accessible surface: 437.042	Positive charged surface: 323.004	Negative charged surface: 108.512	Volume: 228.5
Hydrophobic surface: 412.59	Hydrophilic surface: 24.452

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs01298141
ENAMINE-ZINC03182506