MMsINC Database Search


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MMsINC code: MMs00297892

Type: Tautomer
Formula: C₂₀H₂₂N₆

SMILES:

n12c3c(nc1NC(=NC12CCN(CC1)Cc1ccccc1)N)cccc3

InChI:

InChI=1/C20H22N6/c21-18-23-19-22-16-8-4-5-9-17(16)26(19)20(24-18)10-12-25(13-11-20)14-15-6-2-1-3-7-15/h1-9H,10-14H2,(H3,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6707 kcal/mol

Physical Properties
Molecular Weight: 346.438 g/mol	logS: -4.96737	SlogP: 3.3032	Reactive groups: 0

Topological Properties
Globularity: 0.123531	Sterimol/B1: 2.8649	Sterimol/B2: 5.47544	Sterimol/B3: 5.58702
Sterimol/B4: 6.98101	Sterimol/L: 14.5953

Surface and Volume Properties
Accessible surface: 580.26	Positive charged surface: 388.847	Negative charged surface: 191.412	Volume: 334.625
Hydrophobic surface: 428.982	Hydrophilic surface: 151.278

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00297891
ASINEX-ZINC04037356