MMsINC Database Search


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MMsINC code: MMs02376206

Type: Tautomer
Formula: C₁₄H₁₇N₂+

SMILES:

[nH+]1ccccc1NC(Cc1ccccc1)C

InChI:

InChI=1/C14H16N2/c1-12(11-13-7-3-2-4-8-13)16-14-9-5-6-10-15-14/h2-10,12H,11H2,1H3,(H,15,16)/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6973 kcal/mol

Physical Properties
Molecular Weight: 213.304 g/mol	logS: -2.36665	SlogP: 2.54377	Reactive groups: 0

Topological Properties
Globularity: 0.212566	Sterimol/B1: 2.29159	Sterimol/B2: 3.36871	Sterimol/B3: 4.28385
Sterimol/B4: 7.29305	Sterimol/L: 12.1634

Surface and Volume Properties
Accessible surface: 462.613	Positive charged surface: 308.927	Negative charged surface: 153.687	Volume: 234.875
Hydrophobic surface: 389.229	Hydrophilic surface: 73.384

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs02376205
NCID-ZINC01870622