MMsINC Database Search


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MMsINC code: MMs01947910

Type: Neutral
Formula: C₂₂H₂₂N₆O

SMILES:

O1CCN(CC1)c1nc(Nc2ccc(cc2)C)c2c(n1)n(nc2)-c1ccccc1

InChI:

InChI=1/C22H22N6O/c1-16-7-9-17(10-8-16)24-20-19-15-23-28(18-5-3-2-4-6-18)21(19)26-22(25-20)27-11-13-29-14-12-27/h2-10,15H,11-14H2,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.561 kcal/mol

Physical Properties
Molecular Weight: 386.459 g/mol	logS: -6.27896	SlogP: 3.70412	Reactive groups: 0

Topological Properties
Globularity: 0.0380648	Sterimol/B1: 2.90894	Sterimol/B2: 3.29878	Sterimol/B3: 5.24163
Sterimol/B4: 6.73936	Sterimol/L: 18.4183

Surface and Volume Properties
Accessible surface: 650.871	Positive charged surface: 444.751	Negative charged surface: 200.533	Volume: 373.375
Hydrophobic surface: 582.547	Hydrophilic surface: 68.324

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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Ions/Tautomers related molecules: no related molecules available.