MMsINC Database Search


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MMsINC code: MMs01865023

Type: Neutral
Formula: C₂₂H₂₀N₆

SMILES:

n1c-2n(nc1CCc1ccccc1)C=Nc1n(ncc1-2)-c1ccc(cc1C)C

InChI:

InChI=1/C22H20N6/c1-15-8-10-19(16(2)12-15)28-21-18(13-24-28)22-25-20(26-27(22)14-23-21)11-9-17-6-4-3-5-7-17/h3-8,10,12-14H,9,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.277 kcal/mol

Physical Properties
Molecular Weight: 368.444 g/mol	logS: -5.91555	SlogP: 4.05428	Reactive groups: 0

Topological Properties
Globularity: 0.0201373	Sterimol/B1: 2.81208	Sterimol/B2: 3.56008	Sterimol/B3: 3.64917
Sterimol/B4: 5.54069	Sterimol/L: 22.0259

Surface and Volume Properties
Accessible surface: 664.69	Positive charged surface: 415.189	Negative charged surface: 249.501	Volume: 362.125
Hydrophobic surface: 583.306	Hydrophilic surface: 81.384

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

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Ions/Tautomers related molecules: no related molecules available.