MMsINC Database Search


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MMsINC code: MMs00113953

Type: Tautomer
Formula: C₁₆H₁₉N₃+2

SMILES:

[nH+]1c2c(n(C)c1C[NH2+]Cc1ccccc1)cccc2

InChI:

InChI=1/C16H17N3/c1-19-15-10-6-5-9-14(15)18-16(19)12-17-11-13-7-3-2-4-8-13/h2-10,17H,11-12H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.559 kcal/mol

Physical Properties
Molecular Weight: 253.349 g/mol	logS: -2.99003	SlogP: 2.148	Reactive groups: 0

Topological Properties
Globularity: 0.093574	Sterimol/B1: 1.9817	Sterimol/B2: 3.5089	Sterimol/B3: 4.04263
Sterimol/B4: 6.75692	Sterimol/L: 15.6731

Surface and Volume Properties
Accessible surface: 522.886	Positive charged surface: 364.149	Negative charged surface: 158.737	Volume: 272
Hydrophobic surface: 431.152	Hydrophilic surface: 91.734

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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:

MMs00113952
ASINEX-ZINC00301579