MMsINC Database Search


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MMsINC code: MMs00917765

Type: Neutral
Formula: C₂₂H₂₄N₆

SMILES:

n12nc3nc(nc(c3c1N=C(C=C2C)C)-c1ccccc1)N1CCCCCC1

InChI:

InChI=1/C22H24N6/c1-15-14-16(2)28-21(23-15)18-19(17-10-6-5-7-11-17)24-22(25-20(18)26-28)27-12-8-3-4-9-13-27/h5-7,10-11,14H,3-4,8-9,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.271 kcal/mol

Physical Properties
Molecular Weight: 372.476 g/mol	logS: -6.61105	SlogP: 4.8405	Reactive groups: 0

Topological Properties
Globularity: 0.0333073	Sterimol/B1: 3.09585	Sterimol/B2: 3.39277	Sterimol/B3: 6.46167
Sterimol/B4: 6.72888	Sterimol/L: 16.6912

Surface and Volume Properties
Accessible surface: 628.367	Positive charged surface: 413.052	Negative charged surface: 206.431	Volume: 365.125
Hydrophobic surface: 556.946	Hydrophilic surface: 71.421

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

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Ions/Tautomers related molecules: no related molecules available.