MMsINC Database Search


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MMsINC code: MMs02246146

Type: Neutral
Formula: C₂₀H₂₄N₆

SMILES:

n1c(CC)c(-c2cc(N)c(N(Cc3ccccc3)C)cc2)c(nc1N)N

InChI:

InChI=1/C20H24N6/c1-3-16-18(19(22)25-20(23)24-16)14-9-10-17(15(21)11-14)26(2)12-13-7-5-4-6-8-13/h4-11H,3,12,21H2,1-2H3,(H4,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.466 kcal/mol

Physical Properties
Molecular Weight: 348.454 g/mol	logS: -5.00023	SlogP: 3.35537	Reactive groups: 0

Topological Properties
Globularity: 0.0665159	Sterimol/B1: 2.49489	Sterimol/B2: 2.84082	Sterimol/B3: 4.85468
Sterimol/B4: 7.43606	Sterimol/L: 19.0066

Surface and Volume Properties
Accessible surface: 624.466	Positive charged surface: 450.372	Negative charged surface: 172.724	Volume: 351.125
Hydrophobic surface: 385.02	Hydrophilic surface: 239.446

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.