MMsINC Database Search


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MMsINC code: MMs02327873

Type: Tautomer
Formula: C₁₃H₁₅N₂+

SMILES:

[nH+]1ccccc1N(Cc1ccccc1)C

InChI:

InChI=1/C13H14N2/c1-15(13-9-5-6-10-14-13)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9777 kcal/mol

Physical Properties
Molecular Weight: 199.277 g/mol	logS: -2.10892	SlogP: 2.4035	Reactive groups: 0

Topological Properties
Globularity: 0.199966	Sterimol/B1: 2.18523	Sterimol/B2: 3.45093	Sterimol/B3: 4.2993
Sterimol/B4: 7.28388	Sterimol/L: 11.8549

Surface and Volume Properties
Accessible surface: 424.845	Positive charged surface: 299.13	Negative charged surface: 125.716	Volume: 219.625
Hydrophobic surface: 379.373	Hydrophilic surface: 45.472

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:

MMs02327872
NCID-ZINC01697261