MMsINC Database Search


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MMsINC code: MMs00144756

Type: Tautomer
Formula: C₂₂H₂₂N₆

SMILES:

n1cnc2n(ncc2c1N1CCN(CC1)Cc1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H22N6/c1-3-7-18(8-4-1)16-26-11-13-27(14-12-26)21-20-15-25-28(22(20)24-17-23-21)19-9-5-2-6-10-19/h1-10,15,17H,11-14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.78 kcal/mol

Physical Properties
Molecular Weight: 370.46 g/mol	logS: -5.10613	SlogP: 3.4041	Reactive groups: 0

Topological Properties
Globularity: 0.0416764	Sterimol/B1: 2.57398	Sterimol/B2: 3.04868	Sterimol/B3: 4.3395
Sterimol/B4: 7.32519	Sterimol/L: 19.0943

Surface and Volume Properties
Accessible surface: 649.613	Positive charged surface: 437.833	Negative charged surface: 207.149	Volume: 364.5
Hydrophobic surface: 567.745	Hydrophilic surface: 81.868

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: 1

search links for this molecule:

Parent related molecule:

MMs00144755
ASINEX-ZINC00643772