MMsINC Database Search


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MMsINC code: MMs01292062

Type: Neutral
Formula: C₂₀H₂₃N₆+

SMILES:

[nH+]1ccccc1N1CCN(\N=C\c2cn(nc2C)-c2ccccc2)CC1

InChI:

InChI=1/C20H22N6/c1-17-18(16-26(23-17)19-7-3-2-4-8-19)15-22-25-13-11-24(12-14-25)20-9-5-6-10-21-20/h2-10,15-16H,11-14H2,1H3/p+1/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8609 kcal/mol

Physical Properties
Molecular Weight: 347.446 g/mol	logS: -2.62525	SlogP: 2.15092	Reactive groups: 0

Topological Properties
Globularity: 0.0374148	Sterimol/B1: 2.48	Sterimol/B2: 3.4473	Sterimol/B3: 4.15137
Sterimol/B4: 6.22752	Sterimol/L: 21.1966

Surface and Volume Properties
Accessible surface: 642.636	Positive charged surface: 440.648	Negative charged surface: 201.988	Volume: 354.625
Hydrophobic surface: 548.603	Hydrophilic surface: 94.033

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules

MMs01292063
ENAMINE-ZINC03164326