MMsINC Database Search


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MMsINC code: MMs02033192

Type: Neutral
Formula: C₂₁H₂₂N₆

SMILES:

n1c(Nc2ccc(cc2C)C)c2c(nc1NCc1ccccc1)n(nc2)C

InChI:

InChI=1/C21H22N6/c1-14-9-10-18(15(2)11-14)24-19-17-13-23-27(3)20(17)26-21(25-19)22-12-16-7-5-4-6-8-16/h4-11,13H,12H2,1-3H3,(H2,22,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4382 kcal/mol

Physical Properties
Molecular Weight: 358.449 g/mol	logS: -5.96104	SlogP: 4.96144	Reactive groups: 0

Topological Properties
Globularity: 0.0761297	Sterimol/B1: 2.01468	Sterimol/B2: 2.98018	Sterimol/B3: 4.35728
Sterimol/B4: 13.4701	Sterimol/L: 15.7745

Surface and Volume Properties
Accessible surface: 647.884	Positive charged surface: 438.127	Negative charged surface: 204.2	Volume: 357.25
Hydrophobic surface: 572.704	Hydrophilic surface: 75.18

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

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Ions/Tautomers related molecules: no related molecules available.