MMsINC Database Search


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MMsINC code: MMs01058207

Type: Neutral
Formula: C₂₀H₂₄N₆

SMILES:

n1cnc2n3CCCCCc3nc2c1N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C20H24N6/c1-3-7-16(8-4-1)24-11-13-25(14-12-24)19-18-20(22-15-21-19)26-10-6-2-5-9-17(26)23-18/h1,3-4,7-8,15H,2,5-6,9-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=198.769 kcal/mol

Physical Properties
Molecular Weight: 348.454 g/mol	logS: -4.09621	SlogP: 3.14567	Reactive groups: 0

Topological Properties
Globularity: 0.0412615	Sterimol/B1: 2.76329	Sterimol/B2: 3.24773	Sterimol/B3: 3.5154
Sterimol/B4: 7.5609	Sterimol/L: 18.0935

Surface and Volume Properties
Accessible surface: 604.213	Positive charged surface: 465.97	Negative charged surface: 138.243	Volume: 342.375
Hydrophobic surface: 511.4	Hydrophilic surface: 92.813

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.