MMsINC Database Search


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MMsINC code: MMs02033184

Type: Neutral
Formula: C₂₁H₂₂N₆

SMILES:

n1c(Nc2ccc(cc2C)C)c2c(nc1Nc1ccccc1C)n(nc2)C

InChI:

InChI=1/C21H22N6/c1-13-9-10-18(15(3)11-13)23-19-16-12-22-27(4)20(16)26-21(25-19)24-17-8-6-5-7-14(17)2/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)=91.6414 kcal/mol

Physical Properties
Molecular Weight: 358.449 g/mol	logS: -6.17747	SlogP: 5.13496	Reactive groups: 0

Topological Properties
Globularity: 0.0473305	Sterimol/B1: 2.72894	Sterimol/B2: 3.01081	Sterimol/B3: 3.86502
Sterimol/B4: 9.23086	Sterimol/L: 16.3016

Surface and Volume Properties
Accessible surface: 640.985	Positive charged surface: 431.17	Negative charged surface: 203.997	Volume: 357.875
Hydrophobic surface: 583.68	Hydrophilic surface: 57.305

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.