MMsINC Database Search


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MMsINC code: MMs00916984

Type: Tautomer
Formula: C₁₂H₁₇N₂+

SMILES:

[NH+]=1CCCCCC=1Nc1ccccc1

InChI:

InChI=1/C12H16N2/c1-3-7-11(8-4-1)14-12-9-5-2-6-10-13-12/h1,3-4,7-8H,2,5-6,9-10H2,(H,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5295 kcal/mol

Physical Properties
Molecular Weight: 189.282 g/mol	logS: -2.29342	SlogP: 1.1516	Reactive groups: 0

Topological Properties
Globularity: 0.0867866	Sterimol/B1: 2.9868	Sterimol/B2: 3.20063	Sterimol/B3: 3.67971
Sterimol/B4: 4.7561	Sterimol/L: 12.5322

Surface and Volume Properties
Accessible surface: 418.249	Positive charged surface: 301.995	Negative charged surface: 116.253	Volume: 206.875
Hydrophobic surface: 370.989	Hydrophilic surface: 47.26

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

search links for this molecule:

Parent related molecule:

MMs00916982
CHEMDIV-ZINC03866653