MMsINC Database Search


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MMsINC code: MMs02387210

Type: Tautomer
Formula: C₁₅H₂₂N₄+2

SMILES:

[nH+]1cc(ccc1N(C)C)Cc1ccc([nH+]c1)N(C)C

InChI:

InChI=1/C15H20N4/c1-18(2)14-7-5-12(10-16-14)9-13-6-8-15(17-11-13)19(3)4/h5-8,10-11H,9H2,1-4H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1823 kcal/mol

Physical Properties
Molecular Weight: 258.369 g/mol	logS: -1.10009	SlogP: 1.03757	Reactive groups: 0

Topological Properties
Globularity: 0.107841	Sterimol/B1: 2.13603	Sterimol/B2: 2.49191	Sterimol/B3: 4.9047
Sterimol/B4: 5.66372	Sterimol/L: 15.7588

Surface and Volume Properties
Accessible surface: 530.184	Positive charged surface: 470.946	Negative charged surface: 59.2384	Volume: 280.875
Hydrophobic surface: 457.673	Hydrophilic surface: 72.511

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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:

MMs02387209
NCID-ZINC04429049