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MMsINC code: MMs02614363

Type: Tautomer
Formula: C₂₁H₂₀N₆

SMILES:

n1c(cc(nc1-c1ccncc1)NCCCn1ccnc1)-c1ccccc1

InChI:

InChI=1/C21H20N6/c1-2-5-17(6-3-1)19-15-20(24-9-4-13-27-14-12-23-16-27)26-21(25-19)18-7-10-22-11-8-18/h1-3,5-8,10-12,14-16H,4,9,13H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9823 kcal/mol

Physical Properties
Molecular Weight: 356.433 g/mol	logS: -4.7125	SlogP: 4.1707	Reactive groups: 0

Topological Properties
Globularity: 0.0212586	Sterimol/B1: 2.50019	Sterimol/B2: 3.47178	Sterimol/B3: 3.74637
Sterimol/B4: 12.2394	Sterimol/L: 18.3524

Surface and Volume Properties
Accessible surface: 653.921	Positive charged surface: 445.184	Negative charged surface: 197.666	Volume: 355.875
Hydrophobic surface: 544.39	Hydrophilic surface: 109.531

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Parent related molecule:

MMs02614362
PEAKDALE-ZINC01738226