MMsINC Database Search


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MMsINC code: MMs02033185

Type: Neutral
Formula: C₂₁H₂₂N₆

SMILES:

n1c(Nc2ccc(cc2C)C)c2c(nc1Nc1cc(ccc1)C)n(nc2)C

InChI:

InChI=1/C21H22N6/c1-13-6-5-7-16(11-13)23-21-25-19(17-12-22-27(4)20(17)26-21)24-18-9-8-14(2)10-15(18)3/h5-12H,1-4H3,(H2,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5205 kcal/mol

Physical Properties
Molecular Weight: 358.449 g/mol	logS: -6.49092	SlogP: 5.13496	Reactive groups: 0

Topological Properties
Globularity: 0.0425433	Sterimol/B1: 2.3524	Sterimol/B2: 2.54054	Sterimol/B3: 4.21147
Sterimol/B4: 10.1084	Sterimol/L: 16.2055

Surface and Volume Properties
Accessible surface: 645.592	Positive charged surface: 433.905	Negative charged surface: 206.264	Volume: 356.125
Hydrophobic surface: 579.421	Hydrophilic surface: 66.171

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.